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The Interplay of Inter- and Intramolecular Hydrogen Bonding in Ether Alcohols Related to n-Octanol [PDF]
Moleculesn-Octanol and related ether alcohols are studied via molecular dynamics (MD) simulations using the two classical all-atom force fields OPLS-AA and CHARMM. The ether alcohols studied possess one ether functionality separated by varying n carbon atoms from
Markus M. Hoffmann +2 more
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Hydrogen bonding and coordination in normal and supercritical water from x-ray inelastic scattering [PDF]
, 2007 A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays.
Patrick H.‐L. Sit +7 more
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Hydrogen Bonding in Amorphous Indomethacin [PDF]
PharmaceuticsAmorphous Indomethacin has enhanced bioavailability over its crystalline forms, yet amorphous forms can still possess a wide variety of structures. Here, Empirical Potential Structure Refinement (EPSR) has been used to provide accurate molecular models ...
C. J. Benmore +5 more
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Quantifying hydrogen bonding using electrically tunable nanoconfined water [PDF]
Nature CommunicationsHydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between electropositive ...
Ziwei Wang +13 more
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A quantum chemical study of the interaction of carboxylic acids with DMSO
Mongolian Journal of Chemistry, 2022 Quantum chemical computational methods, which use quantum mechanics and molecular dynamics theory, have developed rapidly in the past few decades, and quantum chemical computation has penetrated almost all fields of chemistry.
Mu Ren +3 more
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Factors affecting the refractive index of amino acid-based deep eutectic solvents
Chemical Thermodynamics and Thermal Analysis, 2021 Effect of hydrogen-bonding donor, hydrogen-bonding acceptor, mole ratio, components and temperature on the refractive index of amino acid-based DESs is investigated.
Yu Chen +8 more
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Intramolecular Hydrogen Bonding 2021
Molecules, 2021 Undoubtedly, hydrogen bonds occupy a leading place in the rich world of intermolecular interactions [...]
Mirosław Jabłoński
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Elucidation of Charge Contribution in Iridium-Chelated Hydrogen-Bonding Systems
Frontiers in Chemistry, 2021 We present two iridium complexes 1H+ and 2H+ that contain cationic ligands to extend the knowledge of charge-assisted hydrogen bonding (CAHB), which counts among the strongest non-covalent bonding interactions.
Barbora Balónová, Barry A. Blight
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Acta Crystallographica Section E: Crystallographic Communications, 2022 The structure of the title compound, 2C18H19ClN4O·HCl or (CNO)2·HCl (C36H39Cl3N8O2), at 100 K has tetragonal (I4/m) symmetry. The dihedral angle between the benzene rings of the fused ring system of the CNO molecule is 40.08 (6)° and the equivalent angle
Phillip L. van der Peet +5 more
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Single crystal X-ray structural dataset of 1,2,4-dithiazolium tetrafluoroborate
Data in Brief, 2022 Herein, we present the crystallographic dataset of 1,2,4-dithiazolium tetrafluoroborate. Single crystal X-ray structural analysis evidences that the 1,2,4-dithiazolium ring is almost planar. The 1,2,4-dithiazolium and tetrafluoroborate ions contribute in
Balasubramaniam Arul Prakasam +4 more
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