Molecular dynamics models and thermodynamic characteristics of hydrogen bonds in 1,2-ethanediol
| Autor: | T. M. Usacheva, N. V. Lifanova, V. K. Matveev, V. I. Zhuravlev |
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| Rok vydání: | 2017 |
| Předmět: |
Chemistry
Hydrogen bond Infrared Relaxation (NMR) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Molecular dynamics Dipole Chemical physics Computational chemistry Phase (matter) Molecule Physical and Theoretical Chemistry 0210 nano-technology Conformational isomerism |
| Zdroj: | Russian Journal of Physical Chemistry A. 91:1056-1063 |
| ISSN: | 1531-863X 0036-0244 |
| Popis: | A correlation between the lifetimes of hydrogen bonds and the thermodynamic characteristics of their formation and breaking, and the experimental relaxation times of dielectric spectra and the energy characteristics of relaxation processes, is observed via molecular dynamics (MD) simulation of the rearranging of the network structure of 1,2-ethanediol. The MD torsional frequency of the transition of gauche conformer tGg′ at 224.1 cm−1 and the experimental frequency of the band maximum of torsional vibrations at 230 cm−1 in the infrared spectrum correlate with the oscillation frequency of molecules at 240 cm−1 inside clusters in the Dissado–Hill (DH) model. The MD and DH models indicate a predominantly parallel alignment of the electric dipole moments of conformers tGg′ in the three-dimensional network of hydrogen bonds of the liquid 1,2-ethanediol phase. |
| Databáze: | OpenAIRE |
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