Computer simulation of structure and mobility of water hydrogen bonds net in aqueous solutions of some chemical compounds

2005 ◽  
Author(s):  
Pavel E. Kuznetsov ◽  
Svetlana M. Rogacheva ◽  
Era B. Popyhova ◽  
Zoya A. Simonova ◽  
Timophey E. Pylaev
Keyword(s):  
Computer Simulation ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Chemical Compounds ◽  
Water Hydrogen

scholarly journals Hydrogen Bonds: Raman Spectroscopic Study

2021 ◽  
Vol 22 (10) ◽  
pp. 5380
Author(s):  
Boris A. Kolesov
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Spectroscopic Study ◽  
Raman Spectra ◽  
Temperature Region ◽  
Vibrational Frequency ◽  
Chemical Compounds ◽  
Raman Spectroscopic ◽  
Raman Spectroscopic Study ◽  
Proton Dynamics

The work outlines general ideas on how the frequency and the intensity of proton vibrations of X–H×××Y hydrogen bonding are formed as the bond evolves from weak to maximally strong bonding. For this purpose, the Raman spectra of different chemical compounds with moderate, strong, and extremely strong hydrogen bonds were obtained in the temperature region of 5 K–300 K. The dependence of the proton vibrational frequency is schematically presented as a function of the rigidity of O-H×××O bonding. The problems of proton dynamics on tautomeric O–H···O bonds are considered. A brief description of the N–H···O and C–H···Y hydrogen bonds is given.

Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution

2005 ◽  
Vol 403 (4-6) ◽  
pp. 314-319 ◽  
Author(s):  
Anan Tongraar ◽  
Bernd Michael Rode
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Water Hydrogen

scholarly journals SPECTRAL FEATURES AND HYDROGEN BOND STRUCTURE OF AQUEOUS SOLUTIONS OF ETHANOL

2021 ◽  
pp. 30-33
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Gaseous Medium ◽  
Water Molecules ◽  
Structural Reorganization ◽  
Intermolecular Hydrogen Bonds ◽  
Method Of Molecular Dynamics ◽  
Combined Use ◽  
Structure Of Aqueous Solutions

The aim of this work is develop an approach that makes it possible to study the spectral properties and structure of intermolecular hydrogen bonds in aqueous solutions of ethanol formed in systems whose existence in a gaseous medium or an isolated state is practically impossible. This approach bases on the combined use of infrared spectroscopy and molecular dynamics (MD) methods. An analysis give the structural reorganization of water molecules depending on the concentration of ethanol alcohol. It has been shown that the method of molecular dynamics with classical force fields makes it possible to explicitly take into account the molecules of the solvent and solute, and, thus, to investigate hydrogen bonds in the system and to interpret with the experimental data obtained by vibrational spectroscopy.

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