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Zeitschriftenartikel zum Thema „Very high spin molecules“

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Veröffentlicht am 18. Mai 2024

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1

Dougherty, Dennis A., S. Joshua Jacobs, Scott K. Silverman, et al. "New Organic Polymers And Molecules With Very High Spin States." Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 232, no. 1 (1993): 289–304. http://dx.doi.org/10.1080/10587259308035719.

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2

Estrada, Ernesto. "The electron density function of the Hückel (tight-binding) model." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474, no. 2210 (2018): 20170721. http://dx.doi.org/10.1098/rspa.2017.0721.

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The Hückel (tight-binding) molecular orbital (HMO) method has found many applications in the chemistry of alternant conjugated molecules, such as polycyclic aromatic hydrocarbons (PAHs), fullerenes and graphene-like molecules, as well as in solid-state physics. In this paper, we found analytical expressions for the electron density matrix of the HMO method in terms of odd-powers of its Hamiltonian. We prove that the HMO density matrix induces an embedding of a molecule into a high-dimensional Euclidean space in which the separation between the atoms scales very well with the bond lengths of PA

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Cui, Xing-Qian, Qian Liu, Zhi-Qiang Fan, and Zhen-Hua Zhang. "Effects of oxygen adsorption on spin transport properties of single anthracene molecular devices." Acta Physica Sinica 69, no. 24 (2020): 248501. http://dx.doi.org/10.7498/aps.69.20201028.

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With the miniaturization of molecular devices, high-performance nano devices can be fabricated by controlling the spin states of electrons. Because of their advantages such as low energy consumption, easy integration and long decoherence time, more and more attention has been paid to them. So far, the spin filtration efficiency of molecular device with graphene electrode is not very stable, which will decrease with the increase of voltage, and thus affecting its applications. Therefore, how to enhance the spin filtration efficiency of molecular device with graphene electrode becomes a scientif

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Jackowski, Karol, and Mateusz A. Słowiński. "Searching for the Best Values of NMR Shielding and Spin-Spin Coupling Parameters: CH4-nFn Series of Molecules as the Example." Molecules 28, no. 3 (2023): 1499. http://dx.doi.org/10.3390/molecules28031499.

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Attempts at the theoretical interpretation of NMR spectra have a very long and fascinating history. Present quantum chemical calculations of shielding and indirect spin-spin couplings permit modeling NMR spectra when small, isolated molecules are studied. Similar data are also available from NMR experiments if investigations are performed in the gas phase. An interesting set of molecules is formed when a methane molecule is sequentially substituted by fluorine atoms—CH4-nFn, where n = 0, 1, 2, 3, or 4. The small molecules contain up to three magnetic nuclei, each with a one-half spin number. T

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5

Simpson, J. "Nuclear Shapes and Phases at Very High Spin." Physica Scripta T23 (January 1, 1988): 37–42. http://dx.doi.org/10.1088/0031-8949/1988/t23/005.

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6

Delgado, Teresa, Antoine Tissot, Laure Guénée, et al. "Very Long-Lived Photogenerated High-Spin Phase of a Multistable Spin-Crossover Molecular Material." Journal of the American Chemical Society 140, no. 40 (2018): 12870–76. http://dx.doi.org/10.1021/jacs.8b06042.

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7

Haeri, Blaffert, Schöffmann, et al. "Concentration Effects in the Interaction of Monoclonal Antibodies (mAbs) with their Immediate Environment Characterized by EPR Spectroscopy." Molecules 24, no. 14 (2019): 2528. http://dx.doi.org/10.3390/molecules24142528.

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Monoclonal antibodies (mAbs) are often needed and applied in high concentration solutions, >100 mg/mL. Due to close intermolecular distances between mAbs at high concentrations (~10-20 nm at 200 mg/mL), intermolecular interactions between mAbs and mAbs and solvent/co-solute molecules become non-negligible. Here, EPR spectroscopy is used to study the high-concentration solutions of mAbs and their effect on co-solvated small molecules, using EPR “spin probing” assay in aqueous and buffered solutions. Such, information regarding the surrounding environments of mAbs at high concentrations were

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Furman, Gregory, and Shaul Goren. "Spin-Lattice Relaxation of Dipolar Energy in Fluid Confined to Nanosize Cavities." Materials Science Forum 721 (June 2012): 47–52. http://dx.doi.org/10.4028/www.scientific.net/msf.721.47.

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We shown that by means of the two pulse sequence, the spin system of a liquid entrapped into nanosize cavities can be prepared in quasi-equilibrium states of high dipolar order. Then the dipolar order relaxes to thermal equilibrium with the lattice with a relaxation time T1d. It was shown that large number of spins T1d increases as the square to the concentration of the molecules C and decreases as inverse of the number of spins, T1d - C²/N. Study of spin lattice relaxation of dipolar energy in a spin system under the bounded region is important for extracting very useful parameter characteriz

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Ghosh, Pratyush, Antonios M. Alvertis, Rituparno Chowdhury, et al. "Decoupling excitons from high-frequency vibrations in organic molecules." Nature 629, no. 8011 (2024): 355–62. http://dx.doi.org/10.1038/s41586-024-07246-x.

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AbstractThe coupling of excitons in π-conjugated molecules to high-frequency vibrational modes, particularly carbon–carbon stretch modes (1,000–1,600 cm−1) has been thought to be unavoidable1,2. These high-frequency modes accelerate non-radiative losses and limit the performance of light-emitting diodes, fluorescent biomarkers and photovoltaic devices. Here, by combining broadband impulsive vibrational spectroscopy, first-principles modelling and synthetic chemistry, we explore exciton–vibration coupling in a range of π-conjugated molecules. We uncover two design rules that decouple excitons f

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Caselli, P., O. Sipilä, and J. Harju. "Deuterated forms of H 3 + and their importance in astrochemistry." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377, no. 2154 (2019): 20180401. http://dx.doi.org/10.1098/rsta.2018.0401.

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At the low temperatures (approx. 10 K) and high densities (approx. 100 000 H 2 molecules per cm −3 ) of molecular cloud cores and protostellar envelopes, a large amount of molecular species (in particular those containing C and O) freeze-out onto dust grain surfaces. It is in these regions that the deuteration of H 3 + becomes very efficient, with a sharp abundance increase of H 2 D + and D 2 H + . The multi-deuterated forms of H 3 + participate in an active chemistry: (i) their collision with neutral species produces deuterated molecules such as the commonly observed N 2 D + , DCO + and multi

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Möbius, Klaus, Wolfgang Lubitz, Nicholas Cox, and Anton Savitsky. "Biomolecular EPR Meets NMR at High Magnetic Fields." Magnetochemistry 4, no. 4 (2018): 50. http://dx.doi.org/10.3390/magnetochemistry4040050.

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In this review on advanced biomolecular EPR spectroscopy, which addresses both the EPR and NMR communities, considerable emphasis is put on delineating the complementarity of NMR and EPR regarding the measurement of interactions and dynamics of large molecules embedded in fluid-solution or solid-state environments. Our focus is on the characterization of protein structure, dynamics and interactions, using sophisticated EPR spectroscopy methods. New developments in pulsed microwave and sweepable cryomagnet technology as well as ultrafast electronics for signal data handling and processing have

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FERNANDEZ, JOSÉ M., SETH LLOYD, TAL MOR, and VWANI ROYCHOWDHURY. "ALGORITHMIC COOLING OF SPINS: A PRACTICABLE METHOD FOR INCREASING POLARIZATION." International Journal of Quantum Information 02, no. 04 (2004): 461–77. http://dx.doi.org/10.1142/s0219749904000419.

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An efficient technique to generate ensembles of spins that are highly polarized by external magnetic fields is the Holy Grail in Nuclear Magnetic Resonance (NMR) spectroscopy. Since spin-half nuclei have steady-state polarization biases that increase inversely with temperature, spins exhibiting high polarization biases are considered cool, even when their environment is warm. Existing spin-cooling techniques are highly limited in their efficiency and usefulness. Algorithmic cooling is a promising new spin-cooling approach that employs data compression methods in open systems. It reduces the en

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Matsui, Hiroshi, Yi-Fei Zhu, and Edward R. Grant. "High-Resolution Non-Resonant Two-Photon Threshold Photoionization of Propyne." Laser Chemistry 16, no. 3 (1996): 151–56. http://dx.doi.org/10.1155/1996/13869.

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Using techniques of delayed pulsed-field ionization zero-kinetic-energy (ZEKE) photoelectron spectroscopy, we have resolved spin-orbit structure in the rotational profile of the origin band in the non-resonant two-photon threshold photoionization of propyne. Both the rotational and spin-orbit characteristics of this band are well-simulated by a simple model that assumes the spin-orbit splitting of acetylene cation in combination with the rotational constants of the neutral propyne ground state. This result, combined with very little evidence for photoionizing transitions terminating on vibroni

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14

Rat, Sylvain, José Sánchez Costa, Salma Bedoui, et al. "Investigation of nucleation and growth phenomena during the thermal and light induced spin transition in the [Fe(1-bpp)2][BF4]2 complex." Pure and Applied Chemistry 87, no. 3 (2015): 261–70. http://dx.doi.org/10.1515/pac-2014-1002.

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AbstractOptical microscopy measurements have been realized on single crystals of the [Fe(1-bpp)2][BF4]2 complex (1-bpp=2,6-di(pyrazol-1-yl)pyridine). The thermal spin transition around 253 K occurs by a heterogeneous nucleation and growth mechanism and involves a clear phase separation and a small hysteresis. This very abrupt and complete thermal transition is preceded by a premonitory spin conversion, which implies only a small fraction (ca. 2–3 %) of the molecules. This peculiar behavior may be the sign of heterophase fluctuations. The light-induced spin transition from the stable low spin (

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15

Nurushev, S. B. "Summary of Experimental Data on High Energy Spin Physics." International Journal of Modern Physics A 12, no. 20 (1997): 3433–76. http://dx.doi.org/10.1142/s0217751x97001808.

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High Energy Spin Physics has made significant progress. During a very short period a set of new phenomena have been established — relevant to the spin structure of the nucleons, hyperon polarization, the single- and double-spin asymmetries. The recent advent of the polarized proton and antiproton beams, and unpolarized Σ - beam opened a new avenue for study of spin physics at high energy, like the flavor dependence of the spin effect, the spin transfer mechanism, the comparative study of the hyperon polarization and analyzing power, etc. These and other news in High Energy Spin Physics are dis

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16

Fürmeyer, Fabian, Luca M. Carrella, and Eva Rentschler. "2D Layer Arrangement of Solely [HS-HS] or [LS-LS] Molecules in the [HS-LS] State of a Dinuclear Fe(II) Spin Crossover Complex." Crystals 10, no. 6 (2020): 448. http://dx.doi.org/10.3390/cryst10060448.

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Herein we report the synthesis and characterization of three new dinuclear iron(II) complexes [FeII2(I4MTD)2](F3CSO3)4 (C1), [FeII2(I4MTD)2](ClO4)4 (C2) and [FeII2(I4MTD)2](BF4)4 (C3) based on the novel ligand (I4MTD = 2,5-bis{[(1H-imidazol-4-ylmethyl)amino]methyl}-1,3,4-thiadiazole). Magnetic susceptibility measurements and single-crystal structure analysis show that the iron(II) spin centers for all complexes are in the high spin state at high temperatures. While the magnetic data of air-dried samples confirm the [HS-HS] state for C1 and C2 down to very low temperature, for C3, a gradual spi

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Ossinger, Sascha, Christian Näther, and Felix Tuczek. "Crystal structure of bis{(3,5-dimethylpyrazol-1-yl)dihydro[3-(pyridin-2-yl)pyrazol-1-yl]borato}iron(II)." Acta Crystallographica Section E Crystallographic Communications 76, no. 8 (2020): 1266–70. http://dx.doi.org/10.1107/s2056989020009214.

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The structure determination of [Fe(C13H15BN5)2] was undertaken as part of a project on the modification of the recently published spin-crossover (SCO) complex [Fe{H2B(pz)(pypz)}2] (pz = pyrazole, pypz = pyridylpyrazole). To this end, a new ligand was synthesized in which two additional methyl groups are present. Its reaction with iron trifluoromethanesulfonate led to a pure sample of the title compound, as proven by X-ray powder diffraction. The asymmetric unit consists of one complex molecule in a general position. The FeII atom is coordinated by two tridentate N-binding {H2B(3,5-(CH3)2-pz)(p

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18

HARTMANN-BOUTRON, FRANÇOISE, PAOLO POLITI, and JACQUES VILLAIN. "TUNNELING AND MAGNETIC RELAXATION IN MESOSCOPIC MOLECULES." International Journal of Modern Physics B 10, no. 21 (1996): 2577–637. http://dx.doi.org/10.1142/s0217979296001148.

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The relaxation of the magnetization in big molecular groups embedded in crystals is studied and compared with experimental data on Mn 12 O 12. At sufficiently high temperatures (T > 2 K in Mn 12 O 12) the relaxation is thermally activated, and the exchange of energy with phonons produces relaxation through a cascade of elementary transitions where the component Sz of the spin along the tetragonal axis changes by δm = ±1 or ±2. At lower temperatures, tunneling occurs, but energy conservation requires exchange of energy with nuclear spins in very low magnetic fields (smaller than the hyperfin

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19

Fu, Zhendong, Zhong-Wen Ouyang, Qian-Cheng Luo, et al. "Zero-Field Splitting in Cyclic Molecular Magnet {Cr8Y8}: A High-Frequency ESR Study." Magnetochemistry 9, no. 2 (2023): 49. http://dx.doi.org/10.3390/magnetochemistry9020049.

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Cyclic 3d-4f molecular magnets have received considerable attention owing to their potential applications in high-density data storage and quantum information processing. As a rare example of ferromagnetic polynuclear Cr rings, {Cr8Y8} represents a valuable test bed to directly study the magnetic interaction between Cr3+ ions in large hexadecametallic {Cr8Ln8} (Ln = 4f metal) molecules. We have proposed a “single-J” model to approximate the low-temperature spin dynamics of {Cr8Y8} in our earlier study, while a zero-field splitting (ZFS) of the quantum levels was also suggested by the heat capa

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20

Smith, J. A. S. "Nuclear Quadrupole Resonance: The Present State and Further Development." Zeitschrift für Naturforschung A 41, no. 1-2 (1986): 453–62. http://dx.doi.org/10.1515/zna-1986-1-289.

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The importance of nuclear electric quadrupole interactions in chemistry, both present and future, depends very much on their power to resolve problems in electronic structure and molecular dynamics. Fortunately, the subject, by its very nature, is “multinuclear”; even if the ground state of a given nucleus is non-quadrupolar, there often exist excited nuclear states which are, an example being 19F, for which quadrupole coupling constants are now being published from angular correlation measurements. Other new techniques are constantly extending the range of the experiments, recent examples bei

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Cruz, C., P. J. Sebastião, J. Figueirinhas, et al. "NMR Study of Molecular Dynamics in a D ho Columnar Mesophase." Zeitschrift für Naturforschung A 53, no. 10-11 (1998): 823–27. http://dx.doi.org/10.1515/zna-1998-10-1104.

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Abstract In this paper we report the first molecular dynamics study combining fast field-cycling and conven-tional NMR techniques in a thermotropic liquid crystal of discotic molecules exhibiting an ordered columnar hexagonal mesophase. Using the association of these techniques we obtained proton T1 data over a very large domain of Larmor frequencies (ω/2π from 500 Hz to 85 MHz). The proton spin-lattice relaxation results were analysed considering the structure of the mesophase and the types of movements which are expected to influence significantly the relaxation rate, namely local molecu-lar

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Helliwell, John. "Synchrotron radiation macromolecular crystallography: our science and spin offs." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C10. http://dx.doi.org/10.1107/s2053273314099896.

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I will give an overview of synchrotron radiation (SR) in macromolecular crystallography (MX) instrumentation, methods and applications from the early days to the present, including the evolution of SR sources and on to the `ultimate storage ring'. The build of dedicated beamlines for resonant anomalous scattering, large unit cells, ever smaller crystals and studies up to ultra-high resolution are core benefits. Results include a high output of PDB depositions, the successful use of microcrystals, pushing the frontiers of using high and low photon energies and time-resolved structural studies a

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BARGER, V., J. OHNEMUS, and R. J. N. PHILLIPS. "SPIN CORRELATION EFFECTS IN THE HADROPRODUCTION AND DECAY OF VERY HEAVY TOP QUARK PAIRS." International Journal of Modern Physics A 04, no. 03 (1989): 617–25. http://dx.doi.org/10.1142/s0217751x89000297.

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Density matrix techniques in the helicity basis allow us to write down explicitly the squared matrix elements for tree-level hadroproduction and weak decay of very heavy top quark pairs, that decay before hadronization. This treatment includes the full effects of quark spin correlation. We illustrate the effects of spin correlation on physical distributions in [Formula: see text] dilepton events, [Formula: see text], [Formula: see text], [Formula: see text], for the case mt =120 GeV at [Formula: see text], the energy of the Tevatron collider. The effects of spin correlation are quantitatively

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Ulman, Kanchan, Mighfar Imam, Shobhana Narasimhan, Anders Odell, and Anna Delin. "Theoretical Study of Spin Conduction in the Ni/DTE/Ni Nanohybrid." Nano Hybrids 4 (May 2013): 1–20. http://dx.doi.org/10.4028/www.scientific.net/nh.4.1.

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The photoswitching molecule dithienylethene (DTE) is an interesting candidate for constructing optoelectronic molecular devices since it can be made to switch between a closed and an open conformation using light. We here report computations, based on density functional theory (DFT) and the non-equilibrium Green function (NEGF) method, of the spin-resolved conductance of the two DTE isomers attached to spin-polarized nickel leads. Results are compared and contrasted to those of other contact materials (nonmagnetic Ni, Ag, and Au), analyzing the physical origins of the various features in the t

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Kajiwara, Takashi, Hiroki Tanaka, and Masahiro Yamashita. "Single-chain magnets constructed with a twisting arrangement of the easy-plane of iron(II) ions." Pure and Applied Chemistry 80, no. 11 (2008): 2297–308. http://dx.doi.org/10.1351/pac200880112297.

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A novel class of single-chain magnets (SCMs), catena-[FeII(ClO4)2{FeIII(bpca)2}]ClO4 and its derivative, were synthesized using the spin-carrier components possessing hard-axis anisotropy (or easy-plane anisotropy, D > 0). The easy-axis-type anisotropy of whole molecules of these compounds, which is essential for the formation of SCMs, arises from the twisted arrangement of easy-planes of Fe(II) along the chain axis. Alternating high-spin Fe(II) and low-spin Fe(III) chain complexes behave as an SCM with a typical frequency-dependent ac susceptibility which obeys Arrhenius law. Below 7 K, ca

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Helliwell, John R., and Edward P. Mitchell. "Synchrotron radiation macromolecular crystallography: science and spin-offs." IUCrJ 2, no. 2 (2015): 283–91. http://dx.doi.org/10.1107/s205225251402795x.

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A current overview of synchrotron radiation (SR) in macromolecular crystallography (MX) instrumentation, methods and applications is presented. Automation has been and remains a central development in the last decade, as have the rise of remote access and of industrial service provision. Results include a high number of Protein Data Bank depositions, with an increasing emphasis on the successful use of microcrystals. One future emphasis involves pushing the frontiers of using higher and lower photon energies. With the advent of X-ray free-electron lasers, closely linked to SR developments, the

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Marques, Rafaela T., Frederico F. Martins, Deniz F. Bekiş, et al. "The Halogen Effect on the Magnetic Behaviour of Dimethylformamide Solvates in [Fe(halide-salEen)2]BPh4." Magnetochemistry 8, no. 12 (2022): 162. http://dx.doi.org/10.3390/magnetochemistry8120162.

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Complexes [Fe(X-salEen)2]BPh4·DMF, with X = Br (1), Cl (2), and F (3), were crystallised from N-ethylethylenediamine with the aim of understanding the role of a high boiling point N,N′-dimethylformamide solvate in the spin crossover phenomenon. The counter ion was chosen for only being able to participate in weak intermolecular interactions. The compounds were structurally characterised by single crystal X-ray diffraction. Complex 1 crystallised in the orthorhombic space group P212121, and complexes 2 and 3 in the monoclinic space group P21/n. Even at room temperature, low spin was the predomi

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Benakli, Karim. "High frequency gravitational waves from spin-3/2 fields." International Journal of Modern Physics A 35, no. 36 (2020): 2044029. http://dx.doi.org/10.1142/s0217751x20440297.

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We point out the peculiar form of the gravitational wave signal expected from a gas of particles carry spin-3/2 produced during preheating. Given the very few ways that gravitinos can manifest themselves in an experimentally observable way, we stress the importance of improving the sensitivity of ultrahigh frequency detectors in the future. This review is based on work that appeared in Ref. 1.

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Durán Caballero, Laura, Christoph Schran, Fabien Brieuc, and Dominik Marx. "Neural network interaction potentials for para-hydrogen with flexible molecules." Journal of Chemical Physics 157, no. 7 (2022): 074302. http://dx.doi.org/10.1063/5.0100953.

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The study of molecular impurities in para-hydrogen ( pH2) clusters is key to push forward our understanding of intra- and intermolecular interactions, including their impact on the superfluid response of this bosonic quantum solvent. This includes tagging with only one or very few pH2, the microsolvation regime for intermediate particle numbers, and matrix isolation with many solvent molecules. However, the fundamental coupling between the bosonic pH2 environment and the (ro-)vibrational motion of molecular impurities remains poorly understood. Quantum simulations can, in principle, provide th

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Chiesa, A., P. Santini, E. Garlatti, F. Luis, and S. Carretta. "Molecular nanomagnets: a viable path toward quantum information processing?" Reports on Progress in Physics 87, no. 3 (2024): 034501. http://dx.doi.org/10.1088/1361-6633/ad1f81.

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Abstract Molecular nanomagnets (MNMs), molecules containing interacting spins, have been a playground for quantum mechanics. They are characterized by many accessible low-energy levels that can be exploited to store and process quantum information. This naturally opens the possibility of using them as qudits, thus enlarging the tools of quantum logic with respect to qubit-based architectures. These additional degrees of freedom recently prompted the proposal for encoding qubits with embedded quantum error correction (QEC) in single molecules. QEC is the holy grail of quantum computing and this

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Haines, Julian, and D. F. R. Gilson. "Phase transitions in solid cycloheptene." Canadian Journal of Chemistry 68, no. 4 (1990): 604–11. http://dx.doi.org/10.1139/v90-093.

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The phase transition behaviour of cycloheptene has been investigated by differential scanning calorimetry, proton spin-lattice relaxation, and vibrational spectroscopy (infrared and Raman). Two solid–solid phase transitions were observed, at 154 and 210 K, with transition enthalpies and entropies of 5.28 and 0.71 kJ mol−1 and 34.3 and 3.4 JK−1, respectively. Cycloheptene melted at 217 K with an entropy of melting of 4.5 JK−1 mol−1. The bands in the vibrational spectra of the two high temperature phases were broad and featureless, characteristic of highly disordered phases. The presence of othe

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Kusz, Joachim, Dieter Schollmeyer, Hartmut Spiering, and Philipp Gütlich. "The LIESST state of [Fe(pic)3]Cl2.EtOH – the superstructure under continuous irradiation." Journal of Applied Crystallography 38, no. 3 (2005): 528–36. http://dx.doi.org/10.1107/s0021889805009891.

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The superstructure recently discovered in [Fe(pic)3]Cl2.EtOH at temperatures inside the step region of the high-spin–low-spin transition curve sheds new light on the anomalous transition behaviour in spin crossover compounds. The structure of the metastable LIESST state of [Fe(pic)3]Cl2.EtOH at 10 K has been measured. The decay has been followed by X-ray diffraction using a CCD camera in order to detect reflections of the superstructure building up during the decay. No signal above the noise of the CCD camera was observed, so that even diffuse scattering could not be detected. This finding is

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Sil, Debangsu, Sayantani Banerjee, Sudip Kumar Ghosh, and Sankar Prasad Rath. "Fluoro-bridged dimanganese(III) porphyrin dimer: Effect of intermacrocyclic interactions in modulating metal spin state." Journal of Porphyrins and Phthalocyanines 25, no. 05n06 (2021): 522–32. http://dx.doi.org/10.1142/s1088424621500401.

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The synthesis, structure, and spectroscopic properties of a remarkably deformed dimanganese(III)-[Formula: see text]-fluoro porphyrin dimer in connection to its diiron(III) [Formula: see text]-fluoro and [Formula: see text]-hydroxo counterparts is reported. It is the most recent addition to the continued effort in understanding the effect of intermacrocyclic interaction on the molecular structure and properties of di-heme proteins. The dimanganese(III)-[Formula: see text]-fluoro porphyrin dimer, similar to its [Formula: see text]-hydroxo analogs, stabilizes two equivalent high-spin ([Formula:

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Gong, Haoyu, Jinyi Lin, and Huibin Sun. "Nanocrystal Array Engineering and Optoelectronic Applications of Organic Small-Molecule Semiconductors." Nanomaterials 13, no. 14 (2023): 2087. http://dx.doi.org/10.3390/nano13142087.

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Organic small-molecule semiconductor materials have attracted extensive attention because of their excellent properties. Due to the randomness of crystal orientation and growth location, however, the preparation of continuous and highly ordered organic small-molecule semiconductor nanocrystal arrays still face more challenges. Compared to organic macromolecules, organic small molecules exhibit better crystallinity, and therefore, they exhibit better semiconductor performance. The formation of organic small-molecule crystals relies heavily on weak interactions such as hydrogen bonds, van der Wa

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Gupta, V., R. Huerta, and G. Sánchez-Colón. "Sea Contributions to Spin 1/2 Baryon Structure, Magnetic Moments, and Spin Distribution." International Journal of Modern Physics A 12, no. 10 (1997): 1861–74. http://dx.doi.org/10.1142/s0217751x97001171.

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We treat the baryon as a composite system made out of a "core" of three quarks (as in the standard quark model) surrounded by a "sea" (of gluons and [Formula: see text]-pairs) which is specified by its total quantum numbers like flavor, spin and color. Specifically, we assume the sea to be a flavor octet with spin 0 or 1 but no color. The general wave function for spin 1/2 baryons with such a sea component is given. Application to the magnetic moments is considered. Numerical analysis shows that a scalar (spin 0) sea with an admixture of a vector (spin 1) sea can provide very good fits to the

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Summa, Francesco Ferdinando, and Roberta Citro. "Many Body Current Density from Foldy–Wouthuysen Transformation of the Dirac–Coulomb Hamiltonian." Physchem 2, no. 2 (2022): 96–107. http://dx.doi.org/10.3390/physchem2020007.

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This paper analyzes how special relativity changes the equation for the many-body-induced current density starting from the Foldy–Wouthuysen diagonalization of the Dirac–Coulomb Hamiltonian. This current density differs from that obtained with the Gordon decomposition due to the presence of a spin-orbit coupling contribution not considered before for many-body molecular systems. This contribution diverges on atomic nuclei due to the nature of the point charges considered in the nonrelativistic approach, demonstrating that conventionally used nonrelativistic methods are not suitable for dealing

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Schaefer, Ted, Glenn H. Penner, Craig Takeuchi, and Potlaki Tseki. "Remarks on the internal motion in diphenyl ether. Fluorophenyl ethers." Canadian Journal of Chemistry 66, no. 7 (1988): 1647–50. http://dx.doi.org/10.1139/v88-267.

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The 13C nuclear magnetic resonance chemical shifts and the 13C,19F spin–spin coupling constants are reported for 4,4′-difluorophenyl ether and 4-fluorophenyl phenyl ether in CS2 and in acetone-d6 solutions. An estimate of 6J90, the extremum in the σ–π coupling constant between the 19F nucleus on one ring and the ipso13C nucleus on the other, is obtained from measurements on 2,6-dibromo-4-fluorophenyl phenyl ether. The ensuing estimates of [Formula: see text], the expectation values of sin2 θ as obtained from 6J(13C,19F), are compared with those obtained from STO-3G MO computations for diphenyl

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GUPTA, V., R. HUERTA, and G. SÁNCHEZ-COLÓN. "SEMILEPTONIC DECAYS, MAGNETIC MOMENTS AND SPIN DISTRIBUTIONS OF SPIN-1/2 BARYONS WITH SEA CONTRIBUTION." International Journal of Modern Physics A 13, no. 24 (1998): 4195–212. http://dx.doi.org/10.1142/s0217751x98001992.

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Spin-1/2 baryons are considered as a composite system made out of a "core" of three-quarks surrounded by a "sea" (of gluons and [Formula: see text]-pairs) which is specified by its total quantum numbers. Specifically, we assume this sea to be a flavor octet with spin-0 or 1 but no color. We show our model can provide very good fits to magnetic moments and semileptonic decay data using experimental errors. The predictions for spin distributions are in reasonable agreement with experiment.

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BUNCE, G. "RHIC ACCELERATOR ADVANCES FOR SPIN." International Journal of Modern Physics A 18, no. 08 (2003): 1255–61. http://dx.doi.org/10.1142/s0217751x03014587.

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Spin physics has always had tight coupling between the physics, both experiment and theory, and accelerator physics. We have all benefited from the tradition of this close collaboration. This workshop is focused on physics issues, and this talk discusses recent advances in the accelerator/polarimetry areas for the RHIC spin program. The first polarized proton collisions at RHIC (and in the world) are planned for this winter. (Since the writing occurs near the end of this first run with polarized proton collisions, our instant analysis of this very successful run is included in this written ver

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Seredyuk, Maksym, Ana B. Gaspar, Joachim Kusz, Gabriela Bednarek, and Philipp Gütlich. "Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)3]}(ClO4)2and {Zn[tren(6-Mepy)3]}(ClO4)2compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data." Journal of Applied Crystallography 40, no. 6 (2007): 1135–45. http://dx.doi.org/10.1107/s0021889807048571.

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Variable-temperature X-ray crystal structure determinations (80–330 K) on compounds {Fe[tren(6-Mepy)3]}(ClO4)2(1-Fe) {tren(6-Mepy)3is tris[3-aza-4-(6-methyl-2-pyridyl)but-3-enyl]amine} and {Zn[tren(6-Mepy)3]}(ClO4)2(1-Zn) {tren(6-Mepy)3is tris[3-aza-4-(6-methyl-2-pyridyl)but-3-enyl]amine} were carried out together with a detailed analysis of the unit-cell volume and parameters in the spin transition region for (1-Fe). Both compounds crystallize in the monoclinic system and retained the space groupP21/cat all measured temperatures. The Fe and Zn atoms are surrounded by six N atoms belonging to

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Bravar, A., I. Alekseev, G. Bunce, et al. "Spin Dependence in Polarized and Elastic Scattering at Very Low Momentum Transfer t at RHIC." Nuclear Physics B - Proceedings Supplements 146 (September 2005): 77–81. http://dx.doi.org/10.1016/j.nuclphysbps.2005.02.066.

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Komosinska-Vassev, Katarzyna, Paweł Olczyk, Janusz Kasperczyk, et al. "EPR Spectroscopic Examination of Different Types of Paramagnetic Centers in the Blood in the Course of Burn Healing." Oxidative Medicine and Cellular Longevity 2019 (June 19, 2019): 1–8. http://dx.doi.org/10.1155/2019/7506274.

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The multicomponent electron paramagnetic resonance spectra of the blood during healing of skin burned wounds treated with a new generation biodegradable dressings containing poly(lactide-co-glycolide) were analysed. The evolution of different types of paramagnetic centers in the blood with time of healing was determined. The EPR spectra of the blood samples at 230 K temperature were measured at 1, 10, and 21 days after burning of the pig skin. The EPR lines of the following paramagnetic centers: the high-spin Fe3+ in methemoglobin (line I), high-spin Fe3+ in transferrin (line II), and Cu2+ in

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Dos Santos, Wagner G., Isabel Pacheco, Ming-Yih Liu, Miguel Teixeira, António V. Xavier, and Jean LeGall. "Purification and Characterization of an Iron Superoxide Dismutase and a Catalase from the Sulfate-Reducing BacteriumDesulfovibrio gigas." Journal of Bacteriology 182, no. 3 (2000): 796–804. http://dx.doi.org/10.1128/jb.182.3.796-804.2000.

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ABSTRACT The iron-containing superoxide dismutase (FeSOD; EC 1.15.1.1 ) and catalase (EC 1.11.1.6 ) enzymes constitutively expressed by the strictly anaerobic bacterium Desulfovibrio gigas were purified and characterized. The FeSOD, isolated as a homodimer of 22-kDa subunits, has a specific activity of 1,900 U/mg and exhibits an electron paramagnetic resonance (EPR) spectrum characteristic of high-spin ferric iron in a rhombically distorted ligand field. Like other FeSODs from different organisms, D. gigas FeSOD is sensitive to H2O2 and azide but not to cyanide. The N-terminal amino acid seque

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Bonville, P., J. A. Hodges, E. Bertin, et al. "Transitions and Spin Dynamics at Very Low Temperature in the Pyrochlores Yb2Ti2O7and Gd2Sn2O7." Hyperfine Interactions 156/157, no. 1-4 (2004): 103–11. http://dx.doi.org/10.1023/b:hype.0000043235.21257.13.

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Nayak, Alekha C. "Very special relativity induced phase due to neutrino magnetic moment in neutrino oscillation." International Journal of Modern Physics A 36, no. 13 (2021): 2150079. http://dx.doi.org/10.1142/s0217751x21500792.

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In Very Special Relativity (VSR), the neutrino mass term is coupled with the VSR preferred axis, and hence Lorentz violating in nature. Beyond standard model physics predicts neutrino magnetic moment which is linearly proportional to the mass eigenstates of the neutrinos. We report an additive kinematic phase in the neutrino flavor oscillation due to the neutrino magnetic moment in the VSR framework. This phase is proportional to the coupling between the VSR preferred axis with the external magnetic field as well as the spin of the neutrino. Furthermore, we predict time variation in the neutri

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Yue, Huan, Ji Ae Park, Son Long Ho, et al. "New Class of Efficient T2 Magnetic Resonance Imaging Contrast Agent: Carbon-Coated Paramagnetic Dysprosium Oxide Nanoparticles." Pharmaceuticals 13, no. 10 (2020): 312. http://dx.doi.org/10.3390/ph13100312.

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Nanoparticles are considered potential candidates for a new class of magnetic resonance imaging (MRI) contrast agents. Negative MRI contrast agents require high magnetic moments. However, if nanoparticles can exclusively induce transverse water proton spin relaxation with negligible induction of longitudinal water proton spin relaxation, they may provide negative contrast MR images despite having low magnetic moments, thus acting as an efficient T2 MRI contrast agent. In this study, carbon-coated paramagnetic dysprosium oxide (DYO@C) nanoparticles (core = DYO = DyxOy; shell = carbon) were synt

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Abdelsalam, Hazem, Vasil A. Saroka, Mohamed M. Atta, Omar H. Abd-Elkader, Nouf S. Zaghloul, and Qinfang Zhang. "Tunable Sensing and Transport Properties of Doped Hexagonal Boron Nitride Quantum Dots for Efficient Gas Sensors." Crystals 12, no. 11 (2022): 1684. http://dx.doi.org/10.3390/cryst12111684.

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The electronic, sensing, and transport properties of doped square hexagonal boron nitride (shBN) quantum dots were investigated using density functional theory calculations. The electronic and magnetic properties were controlled by substitutional doping. For instance, heterodoping with Si and C atoms decreased the energy gap to half its value and converted the insulator shBN quantum dot to a semiconductor. Doping with a single O atom transformed the dot to spin half metal with a tiny spin-up energy gap and a wide spin-down gap. Moreover, doping and vacancies formed low-energy interactive molec

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Costes, Jean-Pierre, Arnaud Dupuis, and Jean-Pierre Laurent. "A Very-High-Spin Molecule: Preparation, Characterization and Magnetic Properties of an FeIII–GdIII Complex with anS = 12/2 Ground State." European Journal of Inorganic Chemistry 1998, no. 10 (1998): 1543–46. http://dx.doi.org/10.1002/(sici)1099-0682(199810)1998:10<1543::aid-ejic1543>3.0.co;2-t.

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Mattauch, Stefan, Alexandros Koutsioubas, Ulrich Rücker, et al. "The high-intensity reflectometer of the Jülich Centre for Neutron Science: MARIA." Journal of Applied Crystallography 51, no. 3 (2018): 646–54. http://dx.doi.org/10.1107/s1600576718006994.

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MARIA (magnetism reflectometer with high incident angle) is a world class vertical sample reflectometer dedicated to the investigation of thin films in the fields of magnetism, soft matter and biology. The elliptical vertically focusing guide allows one to measure small samples with a typical size of 1 × 1 cm very efficiently. The double-bounce polarizer and the in situ pumped 3He SEOP (spin-exchange optical pumping) neutron spin filter cell for analysing the polarization of the reflected neutron beam can be moved into the beam in seconds. The polarized flux of MARIA amounts to 5 × 107 n (s cm

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Liu, Li, Shi Jie Xu, and Song Zhan Li. "Determination of Reactive Oxygen Species in Cigarette Smoke by DR6G Fluorescent Probe." Advanced Materials Research 361-363 (October 2011): 1863–67. http://dx.doi.org/10.4028/www.scientific.net/amr.361-363.1863.

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A mass of reactive oxygen species(ROS) are produced in the process of smoking. Superfluous ROS can induce the oxidative stress in organism, which will cause irreversible damage to cells. Fluorescent probe is taken as a marker of oxidative stress in biology and has been applied to ROS detection in the field of biology and chemistry for high sensitivity, high simplicity of data collection and high resolution. As one type of fluorescent probe, no-fluorescent dihydrorhodamine 6G(dR6G) will be oxidized to the fluorescent rhodamine 6G. In this process, each molecule reacts with two active oxygen mol

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