Relevant bibliographies by topics / Magnetic Organic Molecules

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers

Academic literature on the topic 'Magnetic Organic Molecules'

Author: Grafiati
Published: 7 September 2023

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Journal articles on the topic "Magnetic Organic Molecules"

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Awaga, Kunio, Eugenio Coronado, and Marc Drillon. "Hybrid Organic/Inorganic Magnets." MRS Bulletin 25, no. 11 (November 2000): 52–57. http://dx.doi.org/10.1557/mrs2000.224.

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The construction of more and more complex systems starting from elemental molecular units used as building blocks is propelling several disciplines of burgeoning interest, such as supramolecular chemistry, molecular electronics, and molecular magnetism. In the particular context of magnetic molecular materials, an attractive possibility for adding complexity to the material is to use a hybrid approach in which an organic component is combined with an inorganic one. Both purely organic and purely inorganic approaches (see the articles in this issue by Veciana and Iwamura and by Miller, respectively) have been used extensively to obtain molecule-based magnets. The combination of these two kinds of magnetic molecular components has also been successfully explored to design polymeric magnets of different dimensionalities (the metal-radical approach). In this last case, both components play a magnetic role. A step forward in achieving multifunctionality is to design hybrid molecular materials formed by two independent molecular networks, such as anion/cation salts or host/guest solids, whereby each network furnishes distinct physical properties to the solid. This novel class of materials is interesting because it can give rise to the development of materials in which two properties in the same crystal lattice coexist, or materials that exhibit improved properties over those of the individual networks, or to new, unexpected properties due to the mutual interactions between them. One can imagine, for example, the combination of an extended inorganic magnetic layer opening the pathway to cooperative magnetism, with an organic or organometallic molecule that acts as a structural component controlling the interlayer separation. If the molecule inserted between the layers has unpaired electrons, a hybrid compound is produced that combines cooperative magnetism and paramagnetism. Other suitable combinations, such as electronic conductivity and magnetism, or nonlinear optics and magnetism, can also be achieved by wisely choosing the constituent molecules. In this article, we report some relevant examples that illustrate the potential of this hybrid approach in the context of molecule-based magnetic materials.
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Veciana, Jaume, and Hiizu Iwamura. "Organic Magnets." MRS Bulletin 25, no. 11 (November 2000): 41–51. http://dx.doi.org/10.1557/mrs2000.223.

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The notion of organic molecular materials showing metallic properties, such as electric conductivity or ferromagnetism, started several decades ago as a mere dream of some members of the chemical community. The goal was to create an assembly of organic molecules or macromolecules containing only light elements (C, H, N, O, S, etc.) and yet possessing the electron/hole mobility or spin alignment that is inherent in typical metals or their oxides and different from the isolated molecular materials. Organic molecular conductors initially were developed during the 1960s, but the first examples of organic molecular magnets took several more decades to be discovered, owing to the more subtle and complex structural and electronic aspects of these materials. The flurry of activity in this field can be traced to the widely held belief that even the most sophisticated properties can be rationally designed by a systematic modification of organic molecular structures. This motivation was further fueled by increased synthetic capabilities, especially for obtaining large organic molecules with suitable structures and topologies, and also by the spectacular progress of supramolecular chemistry for materials development witnessed in recent years. Also noteworthy is the pioneering work performed in the 1960s by several physical organic chemists who unraveled different ways of aligning spins within open-shell molecules (i.e., triplet diradicals, carbenes, etc.), working against nature's tendency to align them in an antiparallel manner. Magnetic interactions between unpaired electrons, located on the singly occupied molecular orbitals (SOMOs) of di- and polyradicals, or between the adjacent open-shell molecules in crystals, are a crucial issue in this evolving field. Thus, depending upon the symmetry, degeneracy,and topological characteristics of SOMOs and also on the mode of arrangement of the molecules in a crystal, the resulting interaction can align the neighboring spins parallel or antiparallel (see the introductory article by Miller and Epstein in this issue of MRS Bulletin).
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DE LA VENTA, J., E. FERNANDEZ PINEL, M. A. GARCIA, P. CRESPO, A. HERNANDO, O. RODRIGUEZ DE LA FUENTE, C. DE JULIÁN FERNÁNDEZ, A. FERNÁNDEZ, and S. PENADÉS. "MAGNETIC PROPERTIES OF ORGANIC COATED GOLD SURFACES." Modern Physics Letters B 21, no. 06 (March 10, 2007): 303–19. http://dx.doi.org/10.1142/s0217984907012761.

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We review here our recent results of experimental observation of room temperature magnetism in gold nanoparticles (NPs) and thin films. Capping gold surfaces with certain organic molecules leads to the appearance of magnetism at room temperature. The surface bonds between the organic molecules and Au atoms give rise to magnetic moments. These magnetic moments are blocked along the bond direction showing huge anisotropy. In the case of atomically flat surfaces, the magnetic moments are giants. An explanation of this orbital ferromagnetism is given. These results point out the possibility to observe magnetism at nanoscale in materials without typical magnetic atoms (transition metals and rare earths), and are of fundamental value to understand the magnetic properties of surfaces.
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Rajca, Andrzej. "From High-Spin Organic Molecules to Organic Polymers with Magnetic Ordering." Chemistry - A European Journal 8, no. 21 (November 4, 2002): 4834–41. http://dx.doi.org/10.1002/1521-3765(20021104)8:21<4834::aid-chem4834>3.0.co;2-e.

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Kudisch, Bryan, Margherita Maiuri, Luca Moretti, Maria B. Oviedo, Leon Wang, Daniel G. Oblinsky, Robert K. Prud’homme, Bryan M. Wong, Stephen A. McGill, and Gregory D. Scholes. "Ring currents modulate optoelectronic properties of aromatic chromophores at 25 T." Proceedings of the National Academy of Sciences 117, no. 21 (May 8, 2020): 11289–98. http://dx.doi.org/10.1073/pnas.1918148117.

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The properties of organic molecules can be influenced by magnetic fields, and these magnetic field effects are diverse. They range from inducing nuclear Zeeman splitting for structural determination in NMR spectroscopy to polaron Zeeman splitting organic spintronics and organic magnetoresistance. A pervasive magnetic field effect on an aromatic molecule is the aromatic ring current, which can be thought of as an induction of a circular current of π-electrons upon the application of a magnetic field perpendicular to the π-system of the molecule. While in NMR spectroscopy the effects of ring currents on the chemical shifts of nearby protons are relatively well understood, and even predictable, the consequences of these modified electronic states on the spectroscopy of molecules has remained unknown. In this work, we find that photophysical properties of model phthalocyanine compounds and their aggregates display clear magnetic field dependences up to 25 T, with the aggregates showing more drastic magnetic field sensitivities depending on the intermolecular interactions with the amplification of ring currents in stacked aggregates. These observations are consistent with ring currents measured in NMR spectroscopy and simulated in time-dependent density functional theory calculations of magnetic field-dependent phthalocyanine monomer and dimer absorption spectra. We propose that ring currents in organic semiconductors, which commonly comprise aromatic moieties, may present new opportunities for the understanding and exploitation of combined optical, electronic, and magnetic properties.
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Albani, Guglielmo, Alberto Calloni, Andrea Picone, Alberto Brambilla, Michele Capra, Alessandro Lodesani, Lamberto Duò, Marco Finazzi, Franco Ciccacci, and Gianlorenzo Bussetti. "An In-Depth Assessment of the Electronic and Magnetic Properties of a Highly Ordered Hybrid Interface: The Case of Nickel Tetra-Phenyl-Porphyrins on Fe(001)–p(1 × 1)O." Micromachines 12, no. 2 (February 13, 2021): 191. http://dx.doi.org/10.3390/mi12020191.

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In this paper we focus on the structural, electronic, and magnetic properties of Ni tetra-phenyl-porphyrins (NiTPP) grown on top of Fe(001)–p(1 × 1)O. Ordered thin films of metal TPP molecules are potentially interesting for organic electronic and spintronic applications, especially when they are coupled to a ferromagnetic substrate. Unfortunately, porphyrin layers deposited on top of ferromagnetic substrates do not generally show long-range order. In this work, we provide evidence of an ordered disposition of the organic film above the iron surface and we prove that the thin layer of iron oxide decouples the molecules from the substrate, thus preserving the molecular electronic features, especially the HOMO-LUMO gap, even when just a few organic layers are deposited. The effect of the exposure to molecular oxygen is also investigated and an increased robustness against oxidation with respect to the bare substrate is detected. Finally, we present our results for the magnetic analysis performed by spin resolved spectroscopy, finding a null magnetic coupling between the molecules and the substrate.
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RAMAN, KARTHIK V., NICOLAE ATODIRESEI, and JAGADEESH S. MOODERA. "TAILORING FERROMAGNET–MOLECULE INTERFACES: TOWARDS MOLECULAR SPINTRONICS." SPIN 04, no. 02 (June 2014): 1440014. http://dx.doi.org/10.1142/s2010324714400141.

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Understanding the interaction of organic molecules adsorbed on magnetic surfaces has shown considerable progress in recent years. The creation of hybridized interface between carbon-based aromatic molecule and the magnetic surface is observed to give rise to new interface states with unique electronic and magnetic character. This study has opened up a molecular-design initiative to tailor the spin dependent electronic and magnetic functionalities of the hybrid interface. The purpose of this article is to provide a fundamental understanding of the spin-chemistry and spin-physics associated with the formation of such ferromagnet-molecule hybrid interfaces. We also discuss the recent progress in this field using state-of-the-art experiments and theoretical calculations with focus on the magnetic properties of the molecule and the magnetic surface. The study reveals several interesting interface phenomena: formation of induced molecular moment and exchange coupling with the magnetic surface, and molecular spin-filters. It also demonstrates significant changes in the magnetic anisotropy and inter-atomic magnetic exchange coupling of the magnetic surface. These studies open the possibilities of exploring new molecular functionalities toward further research in the subfield of interface-assisted molecular spintronics.
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Sukenik, Nir, Francesco Tassinari, Shira Yochelis, Oded Millo, Lech Tomasz Baczewski, and Yossi Paltiel. "Correlation between Ferromagnetic Layer Easy Axis and the Tilt Angle of Self Assembled Chiral Molecules." Molecules 25, no. 24 (December 20, 2020): 6036. http://dx.doi.org/10.3390/molecules25246036.

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The spin–spin interactions between chiral molecules and ferromagnetic metals were found to be strongly affected by the chiral induced spin selectivity effect. Previous works unraveled two complementary phenomena: magnetization reorientation of ferromagnetic thin film upon adsorption of chiral molecules and different interaction rate of opposite enantiomers with a magnetic substrate. These phenomena were all observed when the easy axis of the ferromagnet was out of plane. In this work, the effects of the ferromagnetic easy axis direction, on both the chiral molecular monolayer tilt angle and the magnetization reorientation of the magnetic substrate, are studied using magnetic force microscopy. We have also studied the effect of an applied external magnetic field during the adsorption process. Our results show a clear correlation between the ferromagnetic layer easy axis direction and the tilt angle of the bonded molecules. This tilt angle was found to be larger for an in plane easy axis as compared to an out of plane easy axis. Adsorption under external magnetic field shows that magnetization reorientation occurs also after the adsorption event. These findings show that the interaction between chiral molecules and ferromagnetic layers stabilizes the magnetic reorientation, even after the adsorption, and strongly depends on the anisotropy of the magnetic substrate. This unique behavior is important for developing enantiomer separation techniques using magnetic substrates.
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Wang, Zengyao, Hao Wu, Qingyun Wu, Yi-Ming Zhao, and Lei Shen. "Magnetic ε-Phosphorene for Sensing Greenhouse Gas Molecules." Molecules 28, no. 14 (July 14, 2023): 5402. http://dx.doi.org/10.3390/molecules28145402.

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It is critical for gas sensors that sense greenhouse gas molecules to have both good sensitivity and selectivity for water molecules in the ambient environment. Here, we study the charge transfer, IV curves, and electric field tuning of vanadium-doped monolayer ϵ-phosphorene as a sensor for NO, NO2, and H2O gas molecules via first-principle and transport calculations. We find that the paramagnetic toxic molecules of NO and NO2 have a high adsorption energy on V-ϵ-phosphorene, which originates from a large amount of charge transfer driven by the hybridisation of the localised spin states of the host with the molecular frontier orbital. Using the non-equilibrium Green’s function, we investigate the IV responses with respect to the adsorption of different molecules to study the performance of gas molecule sensors. Our IV curves show a larger amount of changes in resistance of the paramagnetic NO and NO2 than nonmagnetic H2O gas molecules, suggesting both sensitivity and selectivity. Moreover, our calculations show that an applied external electric field (gate voltage) can effectively tune the amount of charge transfer. More charge transfer makes the sensor more sensitive to the molecule, while less charge transfer can reduce the adsorption energy and remove the adsorbed molecules, allowing for the repeated use of the sensor.
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Paez-Sierra, Beynor Antonio, Fredy Mesa, and Anderson Dussan. "Raman Analysis of Vanadyl Phthalocynine Layers for Plastic Electronic Applications." Applied Mechanics and Materials 789-790 (September 2015): 170–75. http://dx.doi.org/10.4028/www.scientific.net/amm.789-790.170.

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Engineering, stability and orientation of semiconducting molecules are necessary to achieve the high efficiency of multifunctional organic-based devices. Several conjugated molecules facilitate the use of external magnetic fields to tailor both their molecular orientation and electronic properties while being processed for bio or opto-electronic applications. In this work, molecular thin films of vanadyl phthalocynine (VOPc) layers forming conducting channels in organic field-effect transistors were investigated. Three systems based on 100 nm thick VOPc thin film were grown, one in absence of magnetic field, while the other two with parallel and perpendicular to the substrate plane, respectively. Devices were ex-situ investigated by electrical characterization and confocal scanning Raman spectroscopy (SRS). All molecular layers growth on Au electrodes presented enhancement of the Raman signal.
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Dissertations / Theses on the topic "Magnetic Organic Molecules"

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Chen, Xing. "Theoretical Studies on Magnetic and Photochemical Properties of Organic Molecules." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-52818.

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The present thesis is concerned with the theoretical studies on magnetic and photochemical properties of organic molecules. The ab initio and first principles theories were employed to investigate the vibrational effects on the isotropic hyperfine coupling constant (HFCC) known as the critical parameter in electron paramagnetic resonance spectrum, the theoretical simulations of the vibronically resolved molecular spectra, the photo-induced reaction mechanism of α-santonin and the spin-forbidden reaction of triplet-state dioxygen with cofactor-free enzyme. The theoretical predictions shed light on the interpretation of experimental observations, the understanding of reaction mechanism, and importantly the guideline and perspective in respect of the popularized applications. We focused on the vibrational corrections to the isotropic HFCCs of hydrogen and carbon atoms in organic radicals. The calculations indicate that the vibrational contributions induce or enhance the effect of spin polarization. A set of rules were stated to guide experimentalist and theoretician in identification of the contributions from the molecular vibrations to HFCCs. And the coupling of spin density with vibrational modes in the backbone is significant and provides the insight into the spin density transfer mechanism in organic π radicals. The spectral characters of the intermediates in solid-state photoarrangement of α-santonin were investigated in order to well understand the underlying experimental spectra. The molecular spectra simulated with Franck-Condon principle show that the positions of the absorption and emission bands of photosantonic acid well match with the experimental observations and the absorption spectrum has a vibrationally resolved character. α-Santonin is the first found organic molecule that has the photoreaction activities. The photorearrangement mechanism is theoretically predicted that the low-lying excited state 1(nπ*) undergoing an intersystem crossing process decays to 3(ππ*) state in the Franck-Condon region. A pathway which is favored in the solid-state reaction requires less space and dynamic advantage on the excited-state potential energy surface (PES). And the other pathway is predominant in the weak polar solvent due to the thermodynamical and dynamical preferences. Lumisantonin is a critical intermediate derived from α-santonin photoreaction. The 3(ππ*) state plays a key role in lumisantonin photolysis. The photolytic pathway is in advantage of dynamics and thermodynamics on the triplet-state PES. In contrast, the other reaction pathway is facile for pyrolysis ascribed to a stable intermediate formed on the ground-state PES.  The mechanism of the oxidation reaction involving cofactor-free enzyme and triplet-state dioxygen were studied. The theoretical calculations show that the charge-transfer mechanism is not a sole way to make a spin-forbidden oxidation allowed. It is more likely to take place in the reactant consisting of a non-conjugated substrate. The other mechanism involving the surface hopping between the triplet- and singlet-state PESs via a minimum energy crossing point (MECP) without a significant charge migration. The electronic state of MECP exhibits a mixed characteristic of the singlet and triplet states. The enhanced conjugation of the substrate slows down the spin-flip rate, and this step can in fact control the rate of the reaction that a dioxygen attaches to a substrate.
QC 20111220
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González, Cuxart Marc. "Magnetic metal-organic / topological insulator heterostructures." Doctoral thesis, Universitat Autònoma de Barcelona, 2019. http://hdl.handle.net/10803/667359.

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Topological Insulators (TIs) have become one of the wonder materials of condensed matter physics over the last decade due to their novel properties, possessing an insulating bulk in coexistence with metallic boundaries. They present an inverted band gap consequence of strong spin orbit coupling, which gives rise to the conductive boundary states with linear dispersion, characteristic of Dirac fermions, and helical spin polarization. Numerous materials have been predicted and observed to have TI signatures, holding great perspective for the realization of novel applications in spintronics, quantum computing and metrology. The experimental realization of three-dimensional TIs with the the Fermi Level located well in the bulk band gap is a challenging task because of their relatively small gap of hundreds of meV, and their high sensibility to crystal defects and impurities. These can induce electron doping that activates bulk conduction channels, thus burying the contribution of the surface states to the transport. Molecular Beam Epitaxy (MBE) has been reported to be the most suitable growth method to overcome this hindrance, due to its capability to grow single crystals with fine control over the crystal defects and impurity level. The first part of this thesis deals with the growth of high-quality TIs that maintain their pristine insulating bulk behaviour. By using MBE, we studied the impact of different substrates and growth parameters to the synthesis of Bismuth Telluride (Bi2Te3) thin films, and the growth of the ternary compound Bismuth-Antimony Telluride. We were able to grow insulating Bi2Te3 thin films with complete suppression of the \twin" domains, mirror-symmetric domains that contribute to the self-doping of the crystal. By a combination of the initial interaction with the lattice-matched Barium Fluoride substrate and the high working temperatures, the growth of Bi2Te3 single-crystalline films is achieved already from the first layer. More importantly, the films present low-doping level with the the Fermi Level kept in the bulk band gap. The correlation between the lack of \twin" domains (measured by Re ection High-Energy Electron Diffraction, X-ray Diffraction and Atomic Force Microscopy) and the low-doping level measured by Angle- Resolved Photoemission Spectroscopy (ARPES), indicates the relation between the crystal quality and the capability to preserve the bulk insulating character. This result contrasts to other TIs grown on more conventional substrates, typically presenting large lattice misfits that lead to the formation of an initial polycrystalilne or amorphous seed layer. In parallel, we explored a complemeniii tary approach to the growth of insulating Bi2Te3, based on the addition of Sb at the expense of Te atoms. A sequence of Bismuth-Antimony Telluride films with different x content were measured by X-ray Photoemission Spectroscopy (XPS) and ARPES, showing that the the Fermi Level can be gradually brought to the bulk valence band. The realization of such TIs, with a controlled level of the the Fermi Level position is of special interest for counteracting the n-doping effects typically induced by the addition of magnetic materials. The second and more extended part of this thesis is devoted to the study of interfaces formed by magnetic Metal-organic molecules deposited on the TI thin films. Interfacing TI surfaces with magnetic materials can give rise to novel magnetoelectronic phenomena, involving the manipulation of spin-torques (Inverse Edelstein Effect), or the realization of spin polarized edge states (Quantum Anomalous Hall Effect). The realization of such spin-related effects rely on the capability to control the interfacial magnetic and electronic interactions. The use of organic molecules to cage magnetic ions has been proved to be a versatile approach to engineer inter-ions and ions-surface interactions, due to the exible design that molecules offer and to their ability to form structurally perfect selfassembled structures. Moreover, they can also act as building blocks for covalent or coordination structures via on-surface reactions. As a first approach to tune the interfacial properties with Metal-organic molecules, we showed how the ligand chemistry allows a progressive control over the magnetic interactions between a hosted Co ion and a prototypical Au surface. The spin states and magnetic moments are comprehensively studied thanks to the complementary use of local spectroscopic Scanning Tunneling Spectroscopy and non-local magnetic sensitive X-ray Magnetic Circular Dichroism (XMCD) techniques, which are supported theoretically by Density Functional Theory (DFT). We were able to continuously cover the range of magnetic Co ion-substrate interactions, from a strong interacting scenario where the magnetic moment is quenched, to a gradual decrease of the interaction revealed by a lower Kondo screening of the spin. In addition, by changing the Au surface for a TI surface, the interfacial interactions reach the weakest limit in which the molecular magnetic structure is completely decoupled from the substrate electrons. Thereafter, we explored the electronic and magnetic interactions between the Topological Surface State of the Bi2Te3 thin film and Co ions caged in two different planar molecules such as Cobalt - Tetrakis (4-Promophenyl) Porphyrin (CoTBrPP) and Cobalt - Phthalocyanine (CoPc). We found a Metal-organic / TI interface with unperturbed electronic and magnetic properties. This is assessed by a coverage dependent ARPES study in which the Topological Surface State persists upon the deposition of one (CoTBrPP or CoPc) molecular layer. On the other hand, XMCD and Scanning Tunneling Spectroscopy measurements reveal the preservation of the pristine CoTBrPP magnetic moment and electronic structure respectively. Furthermore, a comprehensive Scanning Tunneling Microscopy (STM) and DFT study of the CoTBrPP adsorption geometry describes weak molecule-surface interactions, and corroborates the electronic decoupling of the Metal-organic layer from the TI surface. In an analogue study with CoPc we find slightly stronger interactions yet within the non-perturbative regime, that suggesting ligand chemistry can be used to tune magnetic interactions without affecting the overall properties of each component of the heterostructure. Subsequently, the Br-functionalized CoTBrPP on Bi2Te3 system was used to induce on-surface synthesis of Metal-organic coordination networks on TI. These more entangled structures are of great interest as a framework in which magnetic ions could arrange in ordered and mechanically stable arrays. Two different coordination phases are selectively created after CoTBrPP dehalogenation upon thermal activation. We track the chemical reaction by XPS, and investigate the morphological and electronic properties of the final products by combining Scanning Tunneling Spectroscopy (STS) and DFT calculations. We conclude that the resulting structures consists of CoTPP coordinated with Te atoms incorporated from the substrate, and thanks to the supporting DFT calculations, we are able to explain the presence of linear chains and irregular coordinated networks. In parallel, the presence of unperturbed Topological Surface State upon the formation of the Metal-organic structures is confirmed by a coverage-dependent ARPES study. Overall, the first part of the thesis constitutes an extensive study of MBE grown of Bi2Te3 thin films, in which different substrates and growth conditions are discussed. Furthermore, the results provide a route for the enhancement of the crystal quality of simple diatomic TIs, crucial for the preservation of their bulk insulating behaviour. The results presented in the second part conceive the capabilities of organic molecules to tune magnetic interactions between Co atoms and Bi2Te3 films, and pave the way for the on-TI surface synthesis of magnetic supramolecular structures.
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Morris, Daniel L. "NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN THE STUDY OF PROTEIN-LIGAND INTERACTIONS." University of Akron / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=akron1524681449524557.

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Gruber, Manuel. "Electronic and magnetic properties of hybrid interfaces : from single molecules to ultra-thin molecular films on metallic substrates." Thesis, Strasbourg, 2014. http://www.theses.fr/2014STRAE035/document.

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Comprendre les propriétés des interfaces molécules/métaux est d’une importance capitale pour la spintronique organique. La première partie porte sur l’étude des propriétés magnétiques de molécules de phtalocyanine de manganèse. Nous avons montré que les premières couches moléculaires forment des colonnes avec un arrangement antiferromagnétique sur la surface de Co(100). Ces dernières mènent à de l’anisotropie d’échange. La seconde partie porte sur l’étude d’une molécule à transition de spin, la Fe(phen)2(NCS)2, sublimée sur différentes surfaces. Nous avons identifié les états de spin d’une molécule unique sur du Cu(100). De plus, nous avons commuté l’état de spin d’une molécule unique pourvu qu’elle soit suffisamment découplée du substrat
Understanding the properties of molecules at the interface with metals is a fundamental issue for organic spintronics. The first part is devoted to the study of magnetic properties of planar manganese-phthalocyanine molecules and Co films. We evidenced that the first molecular layers form vertical columns with antiferromagnetic ordering on the Co(100) surface. In turn, these molecular columns lead to exchange bias. The second part is focused on the study of a spin-crossover complex, Fe(phen)2(NCS)2 sublimed on different metallic surfaces. We identified the two spin states of a single molecules on Cu(100). By applying voltages pulses, we switched the spin state of a single molecule provided that it is sufficiently decoupled from the substrate
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Purohit, Sudhaunshu Shrikant. "Practical applications of infrared, Raman and nuclear magnetic resonance spectroscopic techniques for qualitative, quantitative and structural analysis of pharmaceutical drugs, cementitious material and organic molecules containing phosphorous." Thesis, University of Missouri - Kansas City, 2017. http://pqdtopen.proquest.com/#viewpdf?dispub=10253083.

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The study of the interaction between matter and electromagnetic radiation which procreated the wide branch named as Spectroscopy has gained tremendous attention since the last century. Atoms and molecules respond to electromagnetic radiation to produce their unique spectra which can be used to detect, identify and quantify valuable information about the substance under study. Since, its conception, spectroscopy has been widely used in physical and analytical chemistry and has ramified various techniques depending on the different types of radiation. This dissertation focuses on implementation of various spectroscopic techniques such as Infrared, Raman and Nuclear Magnetic Resonance (NMR) spectroscopy in order to determine theoretical, conformational, qualitative and quantitative properties of different molecules under study.

Understanding the physical structure of a molecule is fundamental for function, dynamic, and mechanism studies. Infrared and Raman spectroscopy are two of the most widely used and powerful techniques for the accurate determination of molecular symmetry and conformational stability. They provide information of molecular vibrations and the two techniques complement each other to yield more complete information about the molecular structure than when they are evaluated separately. One of the focus of this dissertation is the determination of the structural parameters, conformational stability, vibrational assignments and ab initio calculations of organic molecules containing five membered ring and phosphorous by utilizing infrared and Raman spectral techniques. The findings of my spectroscopic, structural, and theoretical studies are based on infrared and/or Raman spectra of gas, liquid, solid as well as variable temperature xenon solutions, and microwave spectrum which are supported by ab initio and DFT calculations.

Nearly four decades ago the potential of Nuclear Magnetic Resonance (NMR) spectroscopy for the quantitative analysis of organic chemicals was first demonstrated. Along with solution state NMR, for past two decades solid state NMR spectroscopy has also come to the forefront of quantitative analytical techniques in pharmaceutical research, as, both of these techniques have been successfully applied to the study of polymorphism in pharmaceutical drugs at both the qualitative and quantitative levels. The investigation of our research presented in this dissertation was initiated by selecting AIDS, the predominant pandemic of twenty-first century and Tenofovir (TFV), a well-tested antiretroviral drug that has proven its mettle against HIV/AIDS. In order to be able to accurately quantify the amount of drug being delivered in human body is a crucial requirement of any drug development process. We specifically focused on phosphorous containing drugs and hence, a part of this dissertation describes about the development and implementation of a general 31 P qNMR method to achieve direct, real time quantification of in vitro drug release. We have effectively utilized both solution state and solid state 31P qNMR spectroscopic techniques to establish the kinetics of drug release and to determine the encapsulation efficiency of nano-formulation for a particular drug under study, respectively. The in vitro drug release profile has been studied in various human body fluids such as simulated vaginal & seminal fluids, plasma etc. depending on the drug under study. The results of method validation parameters for TFV in simulated vaginal & seminal fluid and human plasma obtained by using 31P solution state qNMR spectroscopy are presented in this dissertation.

Another chapter of this dissertation explains the analysis of calcined clay as supplementary cementitious material, obtained from Ghana, a West African nation, which does not have an abundance of commonly used SCMs such as fly ash, silica fume, metakaolin, and slag. However, the abundance of clay minerals in the country could provide a sustainable alternative with respect to SCMs application. Qualitative techniques such as Thermal Gravimetric Analysis (TGA) and Forrier Transform Infrared Spectroscopy (FTIR), and quantitative tools like Nuclear Magnetic Resonance (NMR) are able to provide meaningful characterizing of thermally activated clays. In this study, clay from Ghana was thermally activated at temperatures of 600, 700, 800, 900 and 1000°C. The main objective was to characterize calcined clay using TGA, FTIR, NMR, and their relation to pozzolanic activity to best understand the potential of this abundant resource to alleviate cement supply burdens.

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Brunet, Gabriel. "Molecular Engineering of Metal-Organic Assemblies: Advances Toward Next Generation Porous and Magnetic Materials." Thesis, Université d'Ottawa / University of Ottawa, 2020. http://hdl.handle.net/10393/40385.

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The controlled assembly of molecular building blocks is an emerging strategy that allows for the preparation of materials with tailor-made properties. This involves the precise combination of molecular subunits that interact with one another via specifically designed reactive sites. Such a strategy has produced materials exhibiting remarkable properties, including those based on metal-organic frameworks and single-molecule magnets. The present Thesis aims to highlight how such metal-organic assemblies can be engineered at the molecular level to promote certain desired functionalities. Specifically, Chapter 2 will focus on the confinement effects of a crystalline sponge on a ferrocene-based guest molecule that is nanostructured within the porous cavities of a host material. In doing so, we evaluate how one can exert some level of control over the binding sites of the guest molecule, through the addition of electron-withdrawing groups, as well as tuning the physical properties of the guest itself through molecular encapsulation. Notably, we demonstrate a distinct change in the dynamic rotational motion of the ferrocene molecules once confined within the crystalline sponge. In Chapter 3, we investigate the generation of slow relaxation of the magnetization from a Co(II)-based metal-organic framework. We compare this to a closely related 2D Co(II) sheet network, and how slight changes in the crystal field, probed through computational methods, can impact the magnetic behaviour. This type of study may be particularly beneficial in the optimization of single-ion magnets, by sequestering metal centres in select chemical environments, and minimizing molecular vibrations that may offer alternative magnetic relaxation pathways. We extend these principles in Chapter 4, through the use of a nitrogen-rich ligand that acts as a scaffold for Ln(III) ions, thereby yielding 0D and 1D architectures. The coordination chemistry of Ln(III) ions with N-donor ligands remains scarce, especially when evaluated from a magnetic perspective, and therefore, we sought to determine the magnetic behaviour of such compounds. The monomeric unit displays clear single-molecule magnet behaviour with an energetic barrier for the reversal of the magnetization, while the 1D chain displays weaker magnetic characteristics. Nevertheless, such compounds incorporating nitrogen-rich ligands offer much promise in the design of environmentally-friendly energetic materials. In Chapter 5, we take a look at different two different systems that involve the formation of radical species. On one hand, we can promote enhanced magnetic communication between Ln(III) ions, which is typically quite challenging to achieve given the buried nature of the 4f orbitals, and on the other hand, we rely on a redox-active ligand to design stimuli-responsive metal-organic assemblies. The latter case provides access to “smart” molecular materials that can respond to changes in their environment. Here, a multi-stimuli responsive nanobarrel was studied, which displayed sensitivity to ultraviolet radiation, heat and chemical reduction. Lastly, Chapter 6 provides a new method for the systematic generation of cationic frameworks, termed Asymmetric Ligand Exchange (ALE). This strategy focuses on the replacement of linear dicarboxylates with asymmetric linkers that features one less negative charge, in order to tune the ionicity of porous frameworks. This allows for the retention of the structural topology and chemical reactivity of the original framework, representing distinct advantages over other similar strategies. Methods to retain permanent porosity in such cationic frameworks are also proposed. Altogether, these studies highlight how the directed assembly of ordered networks can generate varied properties of high scientific interest.
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Caulfield, Jason M. "Magnetic quantum oscillations in organic metals based on the molecule bis(ethylenedithio)tetrathiafulvalene." Thesis, University of Oxford, 1994. http://ora.ox.ac.uk/objects/uuid:5fbf2599-96d8-4eac-b882-ac74213ac3a5.

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ET charge transfer salts (where ET is bis(ethylenedithio)- tetrathiafulvalene) have relatively simple quasi two-dimensional Fermi surface topologies, making them ideal for the study of the relationship between bandstructure and properties such as superconductivity. Experimental studies of the Fermi surface areas and associated effective masses have been carried out using the Shubnikov-de Haas (SdH) and de Haas-van Alphen (dHvA) effects. By comparing the experimental results to theoretical bandstructure calculations the strength of many body interactions has been estimated. High pressure magnetotransport experiments have been carried out on the superconductor κ-ET2Cu(NCS)2. The observation of SdH and magnetic breakdown oscillations has allowed the pressure dependences of the Fermi surface topology and effective masses to be deduced and compared with simultaneous measurements of the superconducting critical temperature. The data strongly suggest that the enhancement of the effective mass and the superconducting behaviour are directly connected. The results are compared with several current theories of superconductivity. The dHvA effect has been used to probe the superconducting mixed state of κ-ET2Cu(NCS)2. A recent model of the superconducting mixed state is applied to the experimental data in an attempt to determine the value and symmetry of the superconducting energy gap. SdH measurements up to 30 T have been used to study spin densitywave formation in α-ET2KHg(SCN)4, and the reasons why a very slight increase of the unit cell volume (i.e. replacing the K in α-ET2KHg(SCN)4 by NH4) stabilises a superconducting state. Galvanomagnetic techniques have been used to measure the quasi onedimensional Fermi surface orientation below the spin-density-wave transition, and to accurately determine the shape of the quasi twodimensional Fermi surface above it. The application of pressure has been used to gradually reduce the onset temperature of a metal-insulator transition and to eventually stabilise a superconducting state in ET3Cl22H2O. The bandstructure of ET3C122H2O has been investigated using the SdH effect whilst hydrostatic pressure has been used to pass through the superconducting part of the phase diagram.
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Houser, Christopher L. "Synthesis of New Molecule-Based Magnets using Bridging Organic Radicals." Diss., Virginia Tech, 2019. http://hdl.handle.net/10919/91440.

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Several new families of organic acceptors that are candidates as building blocks of molecule-based ferrimagnets were synthesized and characterized. These families include fluorodicyanostilbenes, a tetrachlorodicyanostilbene, naphthyltricyanoethylenes, bromophenyltricyanoethylenes, and an anthryltricyanoethylene. The magnetic networks were synthesized by reacting each acceptor with V(CO)6. The magnets synthesized in this study were characterized using a SQUID magnetometer, elemental analysis, and infrared spectroscopy. Although some combinations failed to yield magnetically ordered materials, others exhibited ordering temperatures in the range of 95 K – 260 K. The ordering temperatures and saturation magnetizations were compared among families of acceptors and correlated with individual properties of the acceptors such as reduction potential and structure.
Doctor of Philosophy
Several new families of organic molecules have been created and examined for use as building blocks of molecule-based magnets. These families include fluorodicyanostilbenes, a tetrachlorodicyanostilbene, naphthyltricyanoethylenes, bromophenyltricyanoethylenes, and an anthryltricyanoethylene. The 3-D magnetic scaffoldings were created by combining an individual organic molecule in one of the families listed above with vanadium. The magnets created in this study were examined using a SQUID magnetometer, elemental analysis, and infrared spectroscopy. Some of the combinations of the organic molecules with vanadium failed to result in a 3-D magnetic scaffolding and showed no magnetic properties. Others showed magnetic properties in the below certain temperatures in the range of 95 K – 260 K. The magnetic properties were compared among families of molecules and correlated with individual properties of each molecule such as electronic effects and structure.
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Parameswaran, Anupama. "Magnetic properties of Mn, Ni and Fe based metal-organic complexes." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2011. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-65594.

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This dissertation presents the investigation of magnetic exchange and anisotropy in novel metal-organic complexes containing minimum number of magnetic ions. Such complexes can serve as a model system to understand the exciting magnetic phenomena in such class of materials and also can put forward as candidates for the so called molecular nanomagnets. A direct assessment of the effective magnetic moment and the effective interaction between the metal ions in the complex can be done using magnetization measurements. Here the magnetization studies are performed as a function of temperature and field using a SQUID magnetometer. Yet another powerful tool to characterize and determine the spin levels, the ESR spectroscopic methods, has also been exploited. The study of the dynamical properties of this class of materials was relevant to understand the relaxation mechanism in the low temperatures. For this a new ac susceptometer has been built in house which was another main objective of this dissertation work. The design, fabrication, calibration and automation done on this device is presented in this thesis. The device has been tested using the known molecular magnet Mn12 acetate, and the antiferromagnet Dy2PdSi3. The present work is mainly focused on the magnetic properties of Mn, Ni and Fe based organometallic complexes. The studied Mn dimer with different acceptor and donor ligands exhibit the fine tuning of the electron density at the core of molecular complex by variation in ligands. This in turn shows that the change in peripheral ligands can control the magnetism of the molecule. The influence of the change in Ni-S-Ni bond angle in the magnetic exchange interaction is studied in a Ni(2) dimer and a Ni(2) trimer complex. The Ni dimer complex shows a ferromagnetic interaction (J = -42K) whereas trimer shows an antiferromagnetic interaction (J = 140K). Another Ni based complex bridged via phosphorous has been studied which shows the existence of glassy nature at low temperature. Also a polymeric chain compound based on Fe is studied and presented. All these phosphorous or sulphur bridged complexes are novel materials and these are the first data on these complexes.
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Savard, Didier. "The Versatile Chemistry of Aryl Substituted 1,2,4-triazole Ligands in Molecular Magnetism." Thesis, University of Ottawa (Canada), 2010. http://hdl.handle.net/10393/28677.

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The work presented in this thesis focuses on exploring the versatile chemistry of 4-aryl substituted 1,2,4-triazole derivatives. The ligands 4-(4'-nitrophenyl)-1,2,4-triazole (npt) and 4-(4'-carboxyphenyl)-1,2,4-triazole (Hcpt) were prepared following a modified known synthetic strategy. Reaction of either of these ligands with transition metal or lanthanide precursor salts resulted in two novel complexes, namely [FeII3(npt) 6(EtOH)4(H2O)2](ptol)6·4(EtOH) (1) and [DyIII4(mu3-OH) 2(mu3-O)2(cpt)6(MeOH)6(H 2O)]2·15,(MeOH) (5), and of five analogous compounds. In the case of 1, the structural analyses and the magnetic properties indicated that the complex consisted of a linear trinuclear Spin Crossover FeII compound with a T1/2 of 148 K. For this complex, the SC-XRD analyses were performed at 100 and 181 K in order to characterize the structural changes occurring during the spin transition. For 5, the magnetic and structural data indicated that the complex was a dumbbell-shaped cubane dimer {DyIII 4}2 for which each cubane unit is a Single-Molecule Magnet with a small effective energy barrier.
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Books on the topic "Magnetic Organic Molecules"

1

Koichi, Itoh, and Kinoshita Minoru, eds. Molecular magnetism: New magnetic materials. Tokyo: Kodansha, 2000.

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Jaume, Veciana, and Arčon D, eds. [Pi]-electron magnetism: From molecules to magnetic materials. Berlin: Springer, 2001.

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Royal Society Discussion Meeting on Metal-Organic and Organic Molecular Magnets (1999 London, England). Metal-organic and organic molecular magnets: [proceedings of the Royal Society Discussion Meeting on Metal-Organic and Organic Molecular Magnets held on 24-25 March 1999 at the Royal Society, London]. Cambridge: Royal Society of Chemistry, 1999.

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Naaman, Ron. Electronic and Magnetic Properties of Chiral Molecules and Supramolecular Architectures. Berlin, Heidelberg: Springer-Verlag Berlin Heidelberg, 2011.

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Gy, Batta, Köver K. E, and Szántay Cs, eds. Methods for structure elucidation by high-resolution NMR: Applications to organic molecules of moderate molecular weight. Amsterdam [Netherlands]: Elsevier, 1997.

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Coronado, Eugenio. Molecular Magnetism: From Molecular Assemblies to the Devices. Dordrecht: Springer Netherlands, 1996.

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Atsuya, Muranaka, Mack John, and Royal Society of Chemistry (Great Britain), eds. Circular dichroism and magnetic circular dichroism spectroscopy for organic chemists. Cambridge: RSC Pub., 2012.

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Bruce, Duncan W., Dermot O'Hare, and Richard I. Walton. Molecular materials. Hoboken, N.J: Wiley, 2010.

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Molecular materials. Hoboken, N.J: Wiley, 2010.

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NMR explained: Simplified theory and applications for organic chemistry and structural biology. Hoboken, N.J: John Wiley, 2007.

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Book chapters on the topic "Magnetic Organic Molecules"

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Gatteschi, D. "Magnetic Molecules." In Organic Conductors, Superconductors and Magnets: From Synthesis to Molecular Electronics, 179–96. Dordrecht: Springer Netherlands, 2004. http://dx.doi.org/10.1007/978-94-007-1027-6_11.

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Breslow, Ronald. "Antiaromatic Triplet Ground State Molecules: Building Blocks for Organic Magnets." In Magnetic Properties of Organic Materials, 27–40. New York: Routledge, 2023. http://dx.doi.org/10.1201/9780203748503-4.

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Wu, Gang. "Solid-State 17O NMR Spectroscopy of Organic and Biological Molecules." In Modern Magnetic Resonance, 1–20. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-28275-6_70-1.

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Wu, Gang. "Solid-State 17O NMR Spectroscopy of Organic and Biological Molecules." In Modern Magnetic Resonance, 841–60. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-28388-3_70.

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Berson, Jerome A. "Structural Determinants of the Chemical and Magnetic Properties of Non-Kekulé Molecules." In Magnetic Properties of Organic Materials, 7–26. New York: Routledge, 2023. http://dx.doi.org/10.1201/9780203748503-3.

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Novoa, Juan J., Pilar Lafuente, Mercè Deumal, and Fernando Mota. "Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals." In Magnetism: Molecules to Materials, 65–117. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2003. http://dx.doi.org/10.1002/9783527620548.ch3c.

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Roland, J., D. Michel, and A. Pampel. "Investigation of Conformational Changes of Organic Molecules Sorbed in Zeolites by HR MAS NMR Spectroscopy." In Magnetic Resonance in Colloid and Interface Science, 83–95. Dordrecht: Springer Netherlands, 2002. http://dx.doi.org/10.1007/978-94-010-0534-0_6.

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Teki, Y., M. Okamoto, K. Sato, T. Takui, T. Kinoshita, and K. Itoh. "Topology, Spin-Density Distributions, and Spin Alignment in Organic High-Spin Molecules as Studied by Endor." In 25th Congress Ampere on Magnetic Resonance and Related Phenomena, 522–23. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-76072-3_273.

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Veciana, J. "Organic Magnetic Materials." In Molecular Magnetism: From Molecular Assemblies to the Devices, 425–48. Dordrecht: Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-017-2319-0_16.

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Dougherty, D. A., R. H. Grubbs, D. A. Kaisaki, W. Chang, S. J. Jacobs, D. A. Shultz, K. K. Anderson, R. Jain, P. T. Ho, and E. G. Stewart. "Approaches to Magnetic Organic Materials." In Magnetic Molecular Materials, 105–20. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3254-1_6.

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Conference papers on the topic "Magnetic Organic Molecules"

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Carmeli, Itai. "Electronic-Magnetic Properties of Monolayers of Chiral Bio-organic Molecules." In STRUCTURAL AND ELECTRONIC PROPERTIES OF MOLECULAR NANOSTRUCTURES: XVI International Winterschool on Electronic Properties of Novel Materials. AIP, 2002. http://dx.doi.org/10.1063/1.1514162.

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Wang, Xiaolei, Hailong Wang, Dong Pan, Timothy Keiper, Lixia Li, Xuezhe Yu, Jun Lu, et al. "Robust manipulation of magnetism in dilute magnetic semiconductor (Ga,Mn)As by organic molecules." In 2016 Compound Semiconductor Week (CSW) [Includes 28th International Conference on Indium Phosphide & Related Materials (IPRM) & 43rd International Symposium on Compound Semiconductors (ISCS)]. IEEE, 2016. http://dx.doi.org/10.1109/iciprm.2016.7528850.

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Wang, Xiaolei, Hailong Wang, Dong Pan, Lixia Li, Xuezhe Yu, Jun Lu, Jianhua Zhao, et al. "Robust manipulation of magnetism in dilute magnetic semiconductor (Ga, Mn)As by organic molecules." In 2016 IEEE International Nanoelectronics Conference (INEC). IEEE, 2016. http://dx.doi.org/10.1109/inec.2016.7589355.

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Dallas, P., D. Petridis, and D. Niarchos. "Effect of organic molecules absorption in the magnetic properties of iron oxide nanoparticles." In INTERMAG Asia 2005: Digest of the IEEE International Magnetics Conference. IEEE, 2005. http://dx.doi.org/10.1109/intmag.2005.1464180.

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Wang, Xiaolei, Hailong Wang, Peng Xiong, and Jianhua Zhao. "Robust manipulation of magnetic properites in dilute magnetic semiconductor (Ga,Mn)As via organic molecules (Conference Presentation)." In Spintronics XII, edited by Henri-Jean M. Drouhin, Jean-Eric Wegrowe, and Manijeh Razeghi. SPIE, 2019. http://dx.doi.org/10.1117/12.2526480.

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Persoons, André, Thierry Verbiest, and Martti Kauranen. "Nonlinear Optical Activity in Second-Harmonic Generation from a Chiral Surface." In Organic Thin Films for Photonic Applications. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/otfa.1993.pd.2.

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We have observed that the efficiency of second-harmonic generation from a monolayer of chiral molecules depends on the handedness of the incoming fundamental beam. This circular-difference effect is observed both in reflection and transmission of the second-harmonic radiation. Analogous to linear optical activity, we show that these effects can be explained by including contributions of magnetic-dipole transitions to the second-order nonlinear susceptibility.
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Barrionuevo, Manoel V. F., Yuri Dezotti, Rafael Añez, Wdeson Pereira Barros, and Miguel A. San-Miguel. "Structural, Electronic, Magnetic and Adsorption Study of a Cu–3,4–Hpvb MOF." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202034.

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Herein, we present a theoretical study of a proposed metal-organic framework (MOF) based on Cu complexes of 3{2-(4-pyridinyl)vinylbenzoic} acid (3,4–Hpvb), which belongs to a monoclinic crystal symmetry system of type P121/c1. By using periodic boundary conditions (PBC) within the density functional theory (DFT) framework, as well as through the density of states (DOS) analysis, we suggest that thanks to the metal center, the bulk material has a magnetic character of about 2.27 μB/cell. All the coordinated atoms presented a slight magnetization character, and more interestingly, the carboxylic carbon from the acid groups is also influenced by the partial magnetization of its oxygen atom, which coordinates to the metal center. Yet for the adsorption studies, we show that the adsorption of a monoatomic gas as Ar tends to present little to no polarization of the MOF’s organic structure, and there is a decrease of the adsorption energy as more Ar atoms are added to the pore. Also, for CO2 the adsorption energy tends to decrease from 1 to 2 molecules but increase as the pore is populated with 3 to 4 molecules, causing a significant polarization of the MOF’s structure. Finally, we investigated the adsorption of dimethylformamide (DMF), which caused an expressive polarization of the MOF’s structure, and showed a strong interaction with the MOF, with increasing strength from 1 to 4 molecules.
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Chan, Warren C. W. "Elucidating the Interactions of Nanomaterials With Biological Systems." In ASME 2010 First Global Congress on NanoEngineering for Medicine and Biology. ASMEDC, 2010. http://dx.doi.org/10.1115/nemb2010-13377.

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Nanotechnology is a rapidly growing research fields with many applications in biology and medicine. At a heart of nanotechnology research is engineered nanostructures, which possess distinct optical, electronic, and magnetic properties based on their size, shape, and chemical composition. Researchers can now design their surface chemistry with small bi-functional organic molecules or amphiphillic polymers so that they are biocompatible and can be coated with bio-recognition molecules such as antibodies, aptamers, and peptides. Nanoparticles are used as a platform for drug delivery, as a physical trigger for controlling drug release, as a contrast agent for quantifying biological molecules. Thus, the applications of engineered nanostructures are diverse. In this presentation, an overview of the field of nanomedicine is described with an emphasis on results obtained from studying the in vivo interactions of nanostructures as it pertains to their applications in cancer.
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Sinha, Ashok, Ranjan Ganguly, and Ishwar K. Puri. "Magnetic Micromanipulation of a Single Magnetic Microsphere in a Microchannel." In ASME 4th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2006. http://dx.doi.org/10.1115/icnmm2006-96202.

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Magnetic microspheres are well known for their ability to provide high surface-to-volume ratio mobile reaction surfaces for chemical and biochemical reactions. Their use in microfluidic devices opens up novel avenues for uses in ‘lab-on-a-chip’ applications, e.g., as magnetic tweezers. Cantilevers and optical tweezers are widely used for micromanipulating cells or biomolecules in order to measure their mechanical properties, or for biosensor applications. However, they do not allow for ease of rotary motion and can sometimes damage the handled material. We present herein a system of magnetic tweezers that uses functionalized magnetic microspheres as mobile substrates for biological and biochemical reactions and offers better manipulation of the cells or organic molecules. The predominant transport issue for these magnetic tweezers is the precise magnetic manipulations of the microbeads so that the chemical/biological reactions at the bead surface are controlled. The best way to obtain unambiguous information about the behavior of particles is to begin with the study of a single isolated particle in a microchannel flow. We have conducted a fundamental study to manipulate an isolated magnetic microparticle using the concept of ‘action-at-a-distance’. An external magnetic field is used to direct and steer the particle across a microchannel. Such a study is directly pertinent to practical applications where usually a small number of such microspheres are utilized, such as DNA sequencing and separation, cell manipulation and separation, exploration of complex biomolecules by specific binding enabling folding and stretching, etc. Numerical simulation of the microchannel flow and particle manipulation is performed using a finite-volume transient CFD code and Lagrangian tracking of magnetic microspheres in the flow under an imposed magnetic field gradient. Experimental validation of the numerical results is then performed. The effects of varying viscosity and flowrate using two different particle sizes are investigated. Parametric study is performed to tune the external magnetic field so as to obtain a desired particle trajectory. Finally, the proof of concept demonstration of the magnetic tweezing is reported. We conclude that magnetic tweezers are viable and can be fabricated as part of a biocompatible setup that could become a suitable alternative to the other available micromanipulators.
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Alves, Geomar Souza, Fábio Luiz Paranhos Costa, Antônio Maia de Jesus Chaves Neto, and Gunar Vingre da Silva Mota. "Análise de RMS de 13C usando GIAO, CSGT e IGAIM: Fatores de escalonamentos de Terpenos." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020153.

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Terpenes are natural products that have several biological and pharmacological properties that are directly related to their chemical structures. In the structural determination of organic molecules, Nuclear Magnetic Resonance (NMR) is used on a large scale. The chemical shift (δ) being the most important parameter. The present study aims to develop and test (the elemol molecule will be used for this purpose) δ scaling factors from 13C to terpenes, based on linear regressions. 10 complex sesquiterpene molecules were selected with the unmistakably determined structures (confirmed with X-ray crystallography). The geometries were optimized at the B3LYP / 6-311 + G (d, p) level, in the gaseous phase, and the δ will be obtained at the PBE0 / aug-cc-pvdz level with three different approaches GIAO, CSGT and IGAIM, in phase gaseous and liquid, where the PCM model (polarized continum model) was used. The TMS (tetramethylsilane) was used as a reference and the experimental data of 13C were obtained in chloroform. The results of scaled RMS for the terpenes used to generate the scaling factors show that when the effects of the solvent are taken into account, even implicitly, there is an improvement in the reproduction of experimental data. However, the difference in scaled RMS values is not large enough to justify taking into account interactions with the solvent, at least with the PCM model. It is interesting to note that with the level of theory PBE0 / aug-cc-pvdz, the GIAO method presented a lower performance than the other 2 used. Another interesting point is that its calculation time, according to the simulations generated in this work, was, on average, 30% greater than the CSGT and IGAIM. Thus, for studies with terpenes, with this level of theory, the use of the GIAO method is not indicated.
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