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The Interplay of Inter- and Intramolecular Hydrogen Bonding in Ether Alcohols Related to n-Octanol [PDF]

Molecules
n-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, Troy N. Smith, Gerd Buntkowsky   +2 more
doaj   +2 more sources

Hydrogen Bonding in Amorphous Indomethacin [PDF]

Pharmaceutics
Amorphous 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, J. L. Yarger, S. K. Davidowski, C. D. Shrader, P. A. Smith, S. R. Byrn   +5 more
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The Hydrogen Bond [PDF]

Nature, 1940
C. E. H. Bawn
  +7 more sources

Quantifying hydrogen bonding using electrically tunable nanoconfined water [PDF]

Nature Communications
Hydrogen 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, Anupam Bhattacharya, Mehmet Yagmurcukardes, Vasyl Kravets, Pablo Díaz-Núñez, Ciaran Mullan, Ivan Timokhin, Takashi Taniguchi, Kenji Watanabe, Alexander N. Grigorenko, Francois Peeters, Kostya S. Novoselov, Qian Yang, Artem Mishchenko   +13 more
doaj   +2 more sources

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, Ao Rigele, Na Shun, Narantsogt Natsagdorj   +3 more
doaj   +1 more source

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, Xiaoxia Peng, Zixin Bi, Dongkun Yu, Yixuan Zhang, Yuting Guo, Xiaoqing Yang, Baolong Zhang, Tiancheng Mu   +8 more
doaj   +1 more source

Intramolecular Hydrogen Bonding 2021

Molecules, 2021
Undoubtedly, hydrogen bonds occupy a leading place in the rich world of intermolecular interactions [...]
Mirosław Jabłoński
doaj   +1 more source

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
doaj   +1 more source

Hydrogen Bonds

Molecules, 2023
The Topical Collection “Hydrogen Bonds” is a continuation of the previous Special Issue “Intramolecular Hydrogen Bonding 2021” [...]
openaire   +3 more sources

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, Chandran Udhaya Kumar, Manu Lahtinen, Anssi Peuronen, Mika Sillanpää   +4 more
doaj   +1 more source