Literatura académica sobre el tema "Crystal Engineering - Ligand Molecules"
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Artículos de revistas sobre el tema "Crystal Engineering - Ligand Molecules"
Chopra, Deepak y Dhananjay Dey. "Computational approaches towards crystal engineering in molecular crystals". Acta Crystallographica Section A Foundations and Advances 70, a1 (5 de agosto de 2014): C642. http://dx.doi.org/10.1107/s2053273314093577.
Texto completoGuo, Yanmei, Yunhui Hao, Lei Gao y Hongxun Hao. "Photomechanical Molecular Crystals of an Azopyridine Derivative and Its Zinc(II) Complex: Synthesis, Crystallization and Photoinduced Motion". Crystals 10, n.º 2 (6 de febrero de 2020): 92. http://dx.doi.org/10.3390/cryst10020092.
Texto completoTai, Xi Shi y Lin Tong Wang. "Synthesis, Fluorescence Properties of 2-Acetyl-2'-Chloroacetanilide with Rare Earth Nitrates Complexes". Advanced Materials Research 219-220 (marzo de 2011): 574–77. http://dx.doi.org/10.4028/www.scientific.net/amr.219-220.574.
Texto completoMay, Nóra Veronika, Kevin Nys, H. Y. Vincent Ching, Laura Bereczki, Tamás Holczbauer, Valerio B. Di Marco y Petra Bombicz. "Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 77, n.º 2 (27 de febrero de 2021): 193–204. http://dx.doi.org/10.1107/s2052520621000299.
Texto completoPinto, Camila B., Leonardo H. R. Dos Santos y Bernardo L. Rodrigues. "Understanding metal–ligand interactions in coordination polymers using Hirshfeld surface analysis". Acta Crystallographica Section C Structural Chemistry 75, n.º 6 (20 de mayo de 2019): 707–16. http://dx.doi.org/10.1107/s2053229619005874.
Texto completoWang, Li Hua y Peng Fei Li. "Synthesis, Structure, and Catalytic Activity of A New Mn(II) Complex with 1,4-Phenylenediacetic Acid and 1,10-Phenanthroline". Bulletin of Chemical Reaction Engineering & Catalysis 13, n.º 1 (2 de abril de 2018): 1. http://dx.doi.org/10.9767/bcrec.13.1.975.1-6.
Texto completoChen, Xiao-Ming. "Crystal Engineering and Applications of Functional Metal-Organic Frameworks". Acta Crystallographica Section A Foundations and Advances 70, a1 (5 de agosto de 2014): C16. http://dx.doi.org/10.1107/s2053273314099835.
Texto completoPeng, Yun-Dong, Ruo-Yu Li, Peng Li y Yin-Xia Sun. "Insight into Rare Structurally Characterized Homotrinuclear CuII Non-Symmetric Salamo-Based Complex". Crystals 11, n.º 2 (26 de enero de 2021): 113. http://dx.doi.org/10.3390/cryst11020113.
Texto completoBruno, John G. "Potential Use of Antifreeze DNA Aptamers for the Cryopreservation of Human Erythrocytes". Advanced Science, Engineering and Medicine 12, n.º 7 (1 de julio de 2020): 870–74. http://dx.doi.org/10.1166/asem.2020.2628.
Texto completoBakheit, Ahmed H., Mohamed W. Attwa, Adnan A. Kadi, Hazem A. Ghabbour y Hamad M. Alkahtani. "Exploring the Chemical Reactivity, Molecular Docking, Molecular Dynamic Simulation and ADMET Properties of a Tetrahydrothienopyridine Derivative Using Computational Methods". Crystals 13, n.º 7 (27 de junio de 2023): 1020. http://dx.doi.org/10.3390/cryst13071020.
Texto completoTesis sobre el tema "Crystal Engineering - Ligand Molecules"
Tahier, Tayyibah. "Crystal engineering of mixed-ligand metal-organic frameworks". Master's thesis, University of Cape Town, 2016. http://hdl.handle.net/11427/22913.
Texto completoMorales, Leslie Ann. "Crystal Engineering of Binary Compounds Containing Pharmaceutical Molecules". [Tampa, Fla.] : University of South Florida, 2003. http://purl.fcla.edu/fcla/etd/SFE0000166.
Texto completoMutti, Marcello. "Crystal engineering of mixed-ligand metal-organic frameworks based on simple carboxylate and bipyridyl ligands". Master's thesis, University of Cape Town, 2018. http://hdl.handle.net/11427/29726.
Texto completoRen, He. "Crystal Engineering of Giant Molecules Based on Perylene Diimide Conjugated Polyhedral Oligomeric Silsesquioxane Nano-Atom". University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1461014185.
Texto completoGhiasi, Zahra. "Development of a Computational Mechanism to Generate Molecules with Drug-likeCharacteristics". Ohio University / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou162861276157897.
Texto completoMehlana, Gift. "Crystal engineering of dynamic metal organic frameworks for applications in chromic sensing and capturing of small molecules". Doctoral thesis, University of Cape Town, 2014. http://hdl.handle.net/11427/13360.
Texto completoCrystal engineering of metal organic frameworks (MOFs) has developed rapidly over the years. This has been fuelled by useful properties endowed by these materials. MOFs present a unique platform to control chemical and physical properties through manipulation of the components that construct these materials. In this thesis a series of MOFs prepared from 3-(4-pyridyl)benzoate or 4-(4-pyridyl)benzoate with Co(ll), Zn(ll) and Ni(ll) are presented. Most materials were synthesised under solvothermal conditions. The link between the phenyl and pyridyl ring in the ligand allows for conformational change through varying the dihedral angles between these two parts. The carboxylate moiety can also rotate relative to the phenyl ring and its ability to assume different coordination modes under different environments is of utmost importance in achieving flexibility for the design. Structural elucidation of compounds was performed by single crystal X-ray diffraction. Topological analysis was performed on the networks formed by the compounds to have a better understanding of the network connectivity. Bulk material was characterised by thermal methods such as thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), variable temperature powder X-ray diffraction (PXRD) studies and by hot stage microscopy (HSM). Thermochromic and solvatochromic properties of the activated phases were investigated by spectroscopic techniques. Dynamic motion of the networks upon guest loss and absorption by activated phases were evaluated by single crystal X-ray diffraction studies using Pawley fitting methods. Standard kinetic models were used to analyse the kinetics of guest uptake from isothermal experiments. Non-isothermal experiments were conducted using the TGA and the activation energies were determined for guest desolvation using the Ozawa and Flynn method.
Liang, Wenlang. "Imaging long-range orientational order in monolayers of amphiphilic molecules with scanning probe force microscope and liquid crystal optical amplification". Master's thesis, University of Central Florida, 2011. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/6231.
Texto completoM.S.M.S.E.
Masters
Mechanical, Materials and Aerospace Engineering
Engineering and Computer Science
Gunawardana, Chamara Abeywickramasinghe. "Crystal engineering with coordination, hydrogen- and halogen-bonds, and the construction of porous solids". Diss., 2018. http://hdl.handle.net/2097/39092.
Texto completoDepartment of Chemistry
Christer B. Aakeröy
A set of multifunctional molecules [isomeric forms of 1-(pyridylmethyl)-2,2'-biimidazole] was synthesized and subjected to systematic co-crystallizations with selected hydrogen- and halogen-bond donors in order to explore the impact of interaction type, geometry and electrostatics on the resulting supramolecular architectures. The structural outcome with hydrogen-bond donors (carboxylic acids) is somewhat unpredictable because of the presence of the acid···biimidazole heterosynthon that can compete with biimidazole···biimidazole homosynthon. In contrast, the solid-state supramolecular behavior of those probe molecules is largely unchanged in halogen-bonded co-crystals. Only two types of primary interactions, the two-point hydrogen bonds responsible for pairing biimidazole moieties, and the single-point halogen bonds responsible for the co-crystal formation and structure extension, are present in these systems. The results highlight that, by incorporating geometric biases along with orthogonal interactions, one can effectively prevent synthon crossover which is of paramount importance in complex crystal engineering endeavors. Heterobifunctional ligands pave the way for elaborate metallo-supramolecular systems, and are also useful for combining metal-ligand bonding with other types of non-covalent interactions. Nine new acetylacetonate ligands featuring either pyridyl- or thiophenyl-heterocycles were successfully prepared, and their metal binding abilities were studied with selected di- and tri-valent transition metal ions. As expected, the acetylacetonate ligation to metal dications remains consistent. In each case, the metal is four-coordinate and resides in a square planar environment. Differences in the overall architectures arise from the role played by the terminal heterocycles and the solvent. In seven (out of nine) structures, the heterocyclic end is involved in a structure-directing interaction and it is more prevalent in ligands bearing 4-pyridinyl unit. Divergent molecules containing bulky substituents tend to produce porous materials via frustrated packing. Two rigid tetrahedral cores, tetraphenylmethane and 1,3,5,7-tetraphenyladamantane, grafted peripherally with four (trimethylsilyl)ethynyl moieties were found to have only isolated voids in their crystal structures. Hence, they were modified into tecton-like entities, tetrakis(4-(iodoethynyl)phenyl)methane [I₄TEPM] and 1,3,5,7-tetrakis(4-(iodoethynyl)phenyl)adamantane [I₄TEPA], and the effect of motif-forming characteristics of iodoethynyl units on molecular arrangement and crystal porosity was analyzed. I₄TEPM not only holds increased free volume compared to its precursor, but also forms one-dimensional channels. Furthermore, it readily co-crystallizes with Lewis basic solvents to afford two-component porous materials even though they suffer from stability issues. As the binding sites in I₄TEPM and I₄TEPA are tetrahedrally-predisposed, they can be further utilized for the modular assembly of highly symmetric, three-dimensional extended architectures. With that in mind, these two building blocks were subsequently allowed to react with various halide salts, and it was found that the reactions between I₄TEPM and tetraphenylphosphonium halides readily yield four-fold interpenetrated diamondoid networks sustained by C–I⋯X⁻ (X⁻ = chloride, bromide, iodide) halogen-bonding interactions. The halide anions exhibit mutual-induced fitting of their coordination and act as four-connecting tetrahedral nodes, while the tetraphenylphosphonium cations render essential templating information and structural support.
Kumar, Vineet. "Crystal engineering of multicomponent solids of pharmaceutically important molecules (Orotic acid, isoorotc acid,nsaids and sulfa drugs) with pyridine and aminopyridine based coformers". Thesis, 2018. http://localhost:8080/iit/handle/2074/7548.
Texto completoGamekkanda, Gamaethige Janaka Chaminda. "Hydrogen- and halogen-bond driven supramolecular architectures from small molecules to cavitands, and applications in energetic materials". Diss., 2018. http://hdl.handle.net/2097/39133.
Texto completoDepartment of Chemistry
Christer B. Aakeröy
A family of six β-diketone based ligands capable of simultaneously acting as halogen-bond (XB) donors (each of para and meta substituted chloro, bromo and iodo functionalities) and chelating ligands was synthesized. Four ligands were characterized by X-ray diffraction to identify the structural behavior of the ligand itself. The free ligands bearing bromine and iodine show XB interactions (C-X···O) whereas the ligand containing chlorine did not show XB interactions. The corresponding Cu(II) complexes for ligands were also synthesized in different solvents such as acetonitrile, ethyl acetate and nitromethane. Both acetonitrile and ethyl acetate participate in XB interactions with XB donors (Br or I) although nitromethane does not participate in such interaction. Metal-ligand complexes with iodine as XB donor in the para position engage in XB interactions to make extended supramolecular architecture when the solvent is nitromethane. When the XB donor attached in the meta position of the ligand, formation of extended supramolecular architecture was seen even in the presence of a strongly coordinating solvent such as acetonitrile. Two tetra functionalized molecules bearing hydrogen-bond (HB) donors (-OH) and XB donors (-C≡C-I) and one tetra functionalized molecule which has only HB donors (-OH and -C≡C-H) were synthesized. The donor molecules themselves show potential for making HB and XB interactions with the available acceptor sites present in the system. The competition between intermolecular HB and XB was explored by co-crystallizing with suitable nitrogen based acceptors. HB and XB donors showed equal competitiveness toward common acceptors when making HB/ XB interactions. Furthermore, the geometry and relative positioning of the donor sites can, in certain cases, change the balance between the competing interactions by favoring HB interactions. A series of cavitands functionalized with XB donors, HB/XB donors and β-diketone have been synthesized. Binding preferences of XB and HB/XB cavitands towards a series of suitable HB/XB acceptors were studied in solid state and they have confirmed the presence of interactions between donor and acceptors. Cavitands with β-diketone functionality were subjected to binding studies with metal ions in solution as well as in the solid state. Successful metal-ligand complexation in solid state as well as in solution state based on UV/Vis titrations have been confirmed. In order to stabilize chemically unstable energetic compound, pentaerythritol tetranitrocarbamate (PETNC), a co-crystallization approach targeting the acidic protons was employed. A co-crystal, a salt and a solvate were obtained and the acceptors were identified as supramolecular protecting groups leading to reduced chemical reactivity and improved stability of PETNC with minimal reduction of desirable energetic properties. Several potential tetrazole based explosives which are thermal and impact sensitive and solid propellants which are impact sensitive were subjected to co-crystallization experiment to stabilize and enhance their properties. Co-crystals and salts of the explosives were obtained with suitable nitrogen based and oxygen based acceptors. The impact sensitivity and thermal instability of the explosives were improved with the introduction of co-formers. Oxygen based acceptors have shown more favorable explosive property improvements compared to nitrogen based acceptors with significant retention of explosive nature of the parent explosives.
Libros sobre el tema "Crystal Engineering - Ligand Molecules"
T, Tiekink Edward R., Vittal Jagadese J y Zaworotko Michael, eds. Organic crystal engineering: Frontiers in crystal engineering. Hoboken, N.J: Wiley, 2010.
Buscar texto completoThe importance of Pi-interactions in crystal engineering: Frontiers in crystal engineering. Hoboken, NJ: Wiley, 2012.
Buscar texto completoBraga, Dario, Fabrizia Grepioni y A. Guy Orpen, eds. Crystal Engineering: From Molecules and Crystals to Materials. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3.
Texto completoDario, Braga, Grepioni Fabrizia, Orpen A. Guy y North Atlantic Treaty Organization. Scientific Affairs Division., eds. Crystal engineering: From molecules and crystals to materials. Dordrecht: Kluwer Academic Publishers, 1999.
Buscar texto completoBraga, Dario. Crystal Engineering: From Molecules and Crystals to Materials. Dordrecht: Springer Netherlands, 1999.
Buscar texto completo1944-, Langone John J., ed. Molecular design and modeling: Concepts and applications. Part A, Proteins, peptides, and enzymes. San Diego: Academic Press, 1991.
Buscar texto completoJ, Langone John, ed. Molecular design and modeling: Concepts and applications. San Diego: Academic Press, 1991.
Buscar texto completoWilliams, Jeffrey H. Crystal Engineering: How Molecules Build Solids. Iop Concise Physics, 2017.
Buscar texto completoWilliams, Jeffrey H. Crystal Engineering: How Molecules Build Solids. Morgan & Claypool Publishers, 2017.
Buscar texto completoWilliams, Jeffrey H. Crystal Engineering: How Molecules Build Solids. Morgan & Claypool Publishers, 2017.
Buscar texto completoCapítulos de libros sobre el tema "Crystal Engineering - Ligand Molecules"
Jorgensen, William L., Erin M. Duffy, Jonathan W. Essex, Daniel L. Severance, James F. Blake, Nora A. McDonald y Julian Tirado-Rives. "Computational Studies of Molecular Recognition from Alkane Dimers to Protein-Ligand Complexes". En Crystal Engineering The Design and Application of Functional Solids, 113–25. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-015-9105-8_7.
Texto completoErk, P. "Crystal Design". En Crystal Engineering: From Molecules and Crystals to Materials, 143–61. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_9.
Texto completoSharma, C. V. Krishnamohan. "Crystal Engineering: Functionality and Aesthetics". En Crystal Engineering: From Molecules and Crystals to Materials, 481–500. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_28.
Texto completoLipkowski, J., G. Szymanski, A. Chen, I. Burgess, D. Bizzotto, X. Cai, M. Hoon-Khosla y C. Jeffrey. "Spectroscopic and Electrochemical Studies of Coordination of Organic Molecules to Gold Single Crystal Surfaces". En Metal-Ligand Interactions in Chemistry, Physics and Biology, 155–81. Dordrecht: Springer Netherlands, 2000. http://dx.doi.org/10.1007/978-94-011-4245-8_7.
Texto completoBraga, Dario y Fabrizia Grepioni. "Crystal Engineering: From Molecules and Crystals to Materials". En Crystal Engineering: From Molecules and Crystals to Materials, 421–41. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_24.
Texto completoDesiraju, Gautam R. "Diversity and Certainty — Database Research in Crystal Engineering". En Crystal Engineering: From Molecules and Crystals to Materials, 229–41. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_13.
Texto completoGeiser, U. "Toward Crystal Design in Organic Conductors and Superconductors". En Crystal Engineering: From Molecules and Crystals to Materials, 279–94. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_16.
Texto completoWilliams, D. E. "Theoretical Prediction of Crystal Structures of Rigid Organic Molecules". En Crystal Engineering: From Molecules and Crystals to Materials, 295–310. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_17.
Texto completoLynden-Bell, R. M. "The Chemical Bond in Molecules and Solids". En Crystal Engineering The Design and Application of Functional Solids, 29–48. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-015-9105-8_2.
Texto completoHosseini, Mir Wais. "An Approach to the Crystal Engineering of Coordination Networks". En Crystal Engineering: From Molecules and Crystals to Materials, 181–208. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4505-3_11.
Texto completoActas de conferencias sobre el tema "Crystal Engineering - Ligand Molecules"
Barker, Alex J., Brant Cage, Stephen Russek, Ruchira Garg, Robin Shandas y Conrad R. Stoldt. "Tailored Nanoscale Contrast Agents for Magnetic Resonance Imaging". En ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-81503.
Texto completoBrewer, Bryson M., Yandong Gao, Rebecca M. Sappington y Deyu Li. "Microfluidic Molecular Trap: Probing Extracellular Signaling by Selectively Blocking Exchange of Specific Molecules in Cell-Cell Interactions". En ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-64489.
Texto completoXiaochuan, Zeng, Li Xuejun, He Cuizhu y Hu Qiaodan. "First-Principles Study on Adsorption Reaction of Oxygen Molecules on Fe (110) Crystal Surface". En 2022 29th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/icone29-92890.
Texto completoPiper, James W., Robert A. Swerlick y Cheng Zhu. "A Novel Method for Determination of Affinity of Surface Bound Receptor-Ligand Binding". En ASME 1996 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1996. http://dx.doi.org/10.1115/imece1996-1134.
Texto completoChesla, Scott E., Bryan T. Marshall y Cheng Zhu. "Measuring the Probability of Receptor Extraction From the Cell Membrane". En ASME 1997 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1997. http://dx.doi.org/10.1115/imece1997-0262.
Texto completoJomeh, Sina y Mina Hoorfar. "Numerical Investigation of the Effect of Geometric and Physiochemical Parameters on Biomolecule Capture Efficiency". En ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels collocated with 3rd Joint US-European Fluids Engineering Summer Meeting. ASMEDC, 2010. http://dx.doi.org/10.1115/fedsm-icnmm2010-30531.
Texto completoDai, Guoliang y Gen Sazaki. "The Adsorption of Protein Molecules at a Crystal/solution Interface Observed by an Improved TIRFM". En 2009 3rd International Conference on Bioinformatics and Biomedical Engineering (iCBBE). IEEE, 2009. http://dx.doi.org/10.1109/icbbe.2009.5163569.
Texto completoWang, Qi. "Couette Flows of Liquid Crystal Polymers". En ASME 1996 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1996. http://dx.doi.org/10.1115/imece1996-0237.
Texto completoGrandum, Svein, Yasunori Kobayashi, Akira Yabe, Sohei Matsumoto, Fumio Takemura, Kazuya Nakagomi y Per-Erling Frivik. "Molecular Dynamics Simulation of Ice Crystal Growth From a Surface Containing Adsorbed Antifreeze Protein". En ASME 1997 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1997. http://dx.doi.org/10.1115/imece1997-0957.
Texto completoTballad, V. R., S. Brasselet, G. R. Desiraju y J. Zyss. "Octupolar Crystalline Structures for Quadratic Nonlinear Optics : A Dual Crystal and Propagative Engineering Approach". En The European Conference on Lasers and Electro-Optics. Washington, D.C.: Optica Publishing Group, 1998. http://dx.doi.org/10.1364/cleo_europe.1998.ctuj4.
Texto completoInformes sobre el tema "Crystal Engineering - Ligand Molecules"
Pisani, William, Dane Wedgeworth, Michael Roth, John Newman y Manoj Shukla. Exploration of two polymer nanocomposite structure-property relationships facilitated by molecular dynamics simulation and multiscale modeling. Engineer Research and Development Center (U.S.), marzo de 2023. http://dx.doi.org/10.21079/11681/46713.
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