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Relevant bibliographies by topics / Hydrogen bonding; Crystallography

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Academic literature on the topic 'Hydrogen bonding; Crystallography'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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Journal articles on the topic "Hydrogen bonding; Crystallography"

1

Malaspina, Lorraine A., Alessandro Genoni, Dylan Jayatilaka, et al. "The advanced treatment of hydrogen bonding in quantum crystallography." Journal of Applied Crystallography 54, no. 3 (2021): 718–29. http://dx.doi.org/10.1107/s1600576721001126.

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Although hydrogen bonding is one of the most important motifs in chemistry and biology, H-atom parameters are especially problematic to refine against X-ray diffraction data. New developments in quantum crystallography offer a remedy. This article reports how hydrogen bonds are treated in three different quantum-crystallographic methods: Hirshfeld atom refinement (HAR), HAR coupled to extremely localized molecular orbitals and X-ray wavefunction refinement. Three different compound classes that form strong intra- or intermolecular hydrogen bonds are used as test cases: hydrogen maleates, the t

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2

Alshahateet, Solhe F., Mohan M. Bhadbhade, Roger Bishop, and Marcia L. Scudder. "Different solvents yield alternative crystal forms through aromatic, halogen bonding and hydrogen bonding competition." CrystEngComm 17, no. 4 (2015): 877–88. http://dx.doi.org/10.1039/c4ce02109f.

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X-ray crystallography shows that entirely different structures are produced when the dichlorodiquinoline derivative is crystallised from aprotic dimethylformamide or from protic solvents like methanol or acetic acid, demonstrating the importance of solvent choice in yielding alternative crystal forms.

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3

Stevens, Joanna, Stephan Byard, Lauren Newton, et al. "Core level crystallography: Probing H-bonding through nitrogen XPS and NEXAFS." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C560. http://dx.doi.org/10.1107/s205327331409439x.

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Determining the location of hydrogen is not always straightforward, despite its potential for wide-reaching effects, such as altering physicochemical properties and biological/chemical processes. Proton transfer can be considered a simple chemical reaction, with a continuum from neutral to protonated states, and short, strong H-bonds (SSHB) and disordered systems between the two extremes. X-ray Photoelectron Spectroscopy (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) intrinsically probe the local environment, with sensitivity to the chemical state of the atom and, importantly, na

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4

Gudkovskikh, Sergey V., and Mikhail V. Kirov. "Topological crystallography of gas hydrates." Acta Crystallographica Section A Foundations and Advances 71, no. 4 (2015): 444–50. http://dx.doi.org/10.1107/s2053273315008864.

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A new approach to the investigation of the proton-disordered structure of clathrate hydrates is presented. This approach is based on topological crystallography. The quotient graphs were built for the unit cells of the cubic structure I and the hexagonal structure H. This is a very convenient way to represent the topology of a hydrogen-bonding network under periodic boundary conditions. The exact proton configuration statistics for the unit cells of structure I and structure H were obtained using the quotient graphs. In addition, the statistical analysis of the proton transfer along hydrogen-b

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5

Emami, Marzieh, Katarzyna Anna Ślepokura, Monika Trzebiatowska, Nader Noshiranzadeh, and Vasyl Kinzhybalo. "Oxyanion clusters with antielectrostatic hydrogen bonding (AEHB) in tetraalkylammonium hypodiphosphates." CrystEngComm 20, no. 35 (2018): 5209–19. http://dx.doi.org/10.1039/c8ce00880a.

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6

Singh, Praveen, Ranjeet Kumar, and Ashish Kumar Tewari. "Hydrogen bonding framework in imidazole derivatives: Crystal structure and Hirshfeld surface analysis." European Journal of Chemistry 11, no. 1 (2020): 50–59. http://dx.doi.org/10.5155/eurjchem.11.1.50-59.1945.

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A series of imidazole derivatives (1-3) were synthesized with three component reaction among benzil, ammonium acetate and formaldehyde/aromatic aldehyde at 110 °C without a catalyst and solvent. These synthesized imidazole derivatives have shown intermolecular hydrogen bonding such as N-H···N and O-H···N. The imidazole 1 and 2 exhibited N-H···N intermolecular hydrogen bonding while imidazole 3 exhibited O-H···N intermolecular hydrogen bonding. The hydrogen bonds in imidazoles were studied by X-ray crystallography and Hirshfeld Surface Analysis at dnorm surface which show the visible red spots,

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7

Minezaki, Y., and N. Niimura. "Hydrogen bonding study of HEW-lysozyme by neutron protein crystallography." Seibutsu Butsuri 39, supplement (1999): S111. http://dx.doi.org/10.2142/biophys.39.s111_2.

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8

Kerr, Hannah E., Lorna K. Softley, Kuthuru Suresh, Paul Hodgkinson, and Ivana Radosavljevic Evans. "Structure and physicochemical characterization of a naproxen–picolinamide cocrystal." Acta Crystallographica Section C Structural Chemistry 73, no. 3 (2017): 168–75. http://dx.doi.org/10.1107/s2053229616011980.

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Naproxen (NPX) is a nonsteroidal anti-inflammatory drug with pain- and fever-relieving properties, currently marketed in the sodium salt form to overcome solubility problems; however, alternative solutions for improving its solubility across all pH values are desirable. NPX is suitable for cocrystal formation, with hydrogen-bonding possibilities via the COOH group. The crystal structure is presented of a 1:1 cocrystal of NPX with picolinamide as a coformer [systematic name: (S)-2-(6-methoxynaphthalen-2-yl)propanoic acid–pyridine-2-carboxamide (1/1), C14H14O3·C6H6N2O]. The pharmaceutically rele

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9

Moon, Dohyun, and Jong-Ha Choi. "Crystal structure of 1,4,8,11-tetramethyl-1,4,8,11-tetraazoniacyclotetradecane bis[chloridochromate(VI)] dichloride from synchrotron X-ray data." Acta Crystallographica Section E Crystallographic Communications 76, no. 4 (2020): 523–26. http://dx.doi.org/10.1107/s2056989020003059.

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The crystal structure of title compound, (C14H36N4)[CrO3Cl]2Cl2, has been determined by synchrotron radiation X-ray crystallography at 220 K. The macrocyclic cation lies across a crystallographic inversion center and hence the asymmetric unit contains one half of the organic cation, one chlorochromate anion and one chloride anion. Both the Cl− anion and chlorochromate Cl atom are involved in hydrogen bonding. In the crystal, hydrogen bonds involving the 1,4,8,11-tetramethyl-1,4,8,11-tetraazoniacyclotetradecane (TMC) N—H groups and C—H groups as donor groups and three O atoms of the chlorochrom

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10

Coates, Leighton. "A crystallographic study of the Toho-1 β-lactamase acylation mechanism". Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1207. http://dx.doi.org/10.1107/s2053273314087920.

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β-lactam antibiotics have been used effectively over several decades against many types of highly virulent bacteria. The predominant cause of resistance to these antibiotics in Gram-negative bacterial pathogens is the production of serine β-lactamase enzymes. A key aspect of the class A serine β-lactamase mechanism that remains unresolved and controversial is the identity of the residue acting as the catalytic base during the acylation reaction. Multiple mechanisms have been proposed for the formation of the acyl-enzyme intermediate that are predicated on understanding the protonation states a

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Dissertations / Theses on the topic "Hydrogen bonding; Crystallography"

1

Hayward, Owen David. "Hydrogen bonding in the crystalline state." Thesis, University of Bristol, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.391181.

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McDonald, Ian Kevin. "Computational analysis of intramolecular interactions in proteins." Thesis, University College London (University of London), 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.338865.

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Sharara, Kudzaishe Nigel. "Multicomponent crystals of Nitrofurazone." Thesis, Cape Peninsula University of Technology, 2018. http://hdl.handle.net/20.500.11838/2780.

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Thesis (Master of Applied Science in Chemistry)--Cape Peninsula University of Technology, 2018.<br>Physicochemical property enhancement of drugs is one of the focus areas of the pharmaceutical industry. This research demonstrates how crystal engineering methods offer a practical way to make systematic solid state modifications of active pharmaceutical ingredients. Nitrofurazone ((5-nitro-2-furaldehydesemicarbazone), NFZ) was selected for multicomponent crystal formation, in order to improve its aqueous solubility without modification of its molecular structure. NFZ has both hydrogen bond don

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Bilton, Clair. "Hydrogen bonding in organic systems : a study using X-ray and neutron diffraction and database analyses." Thesis, Durham University, 1999. http://etheses.dur.ac.uk/4795/.

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This thesis covers three topics related to the field of crystal engineering. Three different approaches to improving the understanding of hydrogen bonding are covered; analysis of a family of related molecules, investigations of specific functional groups and a systematic, data-driven study of intramolecular hydrogen bonding patterns. Chapters 2 to 4 and chapter 11 cover the background theory to the different methods used to obtain the data discussed in the remainder of the thesis. X-ray and neutron diffraction techniques are discussed, along with sections describing the Cambridge Structural D

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Michel, Reent. "Ammonia stabilized Carbanions." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://hdl.handle.net/11858/00-1735-0000-002E-E321-1.

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Zelaya, Carlos A. "6,6’-Dimethoxygossypol: Molecular Structure, Crystal Polymorphism, and Solvate Formation." ScholarWorks@UNO, 2011. http://scholarworks.uno.edu/td/136.

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6,6’-Dimethoxygossypol (DMG) is a natural product of the cotton variety Gossypium barbadense and a derivative of gossypol. Gossypol has been shown to form an abundant number of clathrates with a large variety of compounds. One of the primary reasons why gossypol can form clathrates has been because of its ability to from extensive hydrogen bonding networks due to its hydroxyl and aldehyde functional groups. Prior to this work, the only known solvate that DMG formed was with acetic acid. DMG has methoxy groups substituted at two hydroxyl positions, and consequently there is a decrease in its ab

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Hobart, David B. Jr. "Synthesis, Structural, and Catalytic Studies of Palladium Amino Acid Complexes." Diss., Virginia Tech, 2016. http://hdl.handle.net/10919/79719.

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Palladium(II) acetate and palladium(II) chloride react with amino acids in acetone/water to yield cis or trans square planar bis-chelated palladium amino acid complexes. The naturally occurring amino acids and some N-alkylated and substituted derivatives and homologs were evaluated as ligands. Thirty-eight amino acids in total were investigated as ligands. The formation of aquo complexes in water was observed and studied by 13C NMR spectroscopy and modeled by DFT calculations. Each class of amino acid ligand is catalytically active with respect to the oxidative coupling of olefins and phen

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Page, Christopher Samuel. "On non-classical intermolecular interactions and chiral recognition." Thesis, Imperial College London, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.287722.

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Kaur, Ramanpreet. "Structure-Function Control in Organic Co-Crystals/Salts Via Studies on Polymorphism, Phase Transitions and Stoichiometric Variants." Thesis, 2015. http://etd.iisc.ernet.in/2005/3729.

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The thesis entitled “Structure-function control in organic co-crystals/salts via studies on polymorphism, phase transitions and stoichiometric variants” consists of five chapters. The main emphasis of the thesis is on two aspects, one to characterize co-crystal polymorphism in terms of propensity of intermolecular interactions to form co-crystals/salts or eutectics. The other aspect is to explore the feasibility of using such co-crystals/salts to exhibit properties like proton conduction, dielectric and ferroelectric behaviour. Gallic acid and its analogues possess functionalities to provide

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Books on the topic "Hydrogen bonding; Crystallography"

1

Hydrogen bonding - new insights (Challenges and Advances in Computational Chemistry and Physics). Springer, 2006.

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2

Desiraju, Gautam R., and Thomas Steiner. The Weak Hydrogen Bond: In Structural Chemistry and Biology (International Union of Crystallography Monographs on Crystallography, No 9). Oxford University Press, USA, 2001.

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Book chapters on the topic "Hydrogen bonding; Crystallography"

1

Baker, E. N. "Hydrogen bonding in biological macromolecules." In International Tables for Crystallography. International Union of Crystallography, 2006. http://dx.doi.org/10.1107/97809553602060000711.

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2

Baker, E. N. "Hydrogen bonding in biological macromolecules." In International Tables for Crystallography. International Union of Crystallography, 2012. http://dx.doi.org/10.1107/97809553602060000887.

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3

Saenger, W., W. Hinrichs, K. Gessler, and TH Steiner. "Cyclodextrins and Fragments of Starch and Cellulose: Crystal Structures, Self-Assembly and Hydrogen Bonding." In Crystallography of Supramolecular Compounds. Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-009-1692-0_14.

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4

Zhang, Dan-Wei, and Zhan-Ting Li. "Intramolecular N-H···X (X = F, Cl, Br, I, and S) Hydrogen Bonding in Aromatic Amide Derivatives - The X-Ray Crystallographic Investigation." In Current Trends in X-Ray Crystallography. InTech, 2011. http://dx.doi.org/10.5772/28876.

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