Molecular dynamics models and thermodynamic characteristics of hydrogen bonds in 1,2-ethanediol
- 作者: Usacheva T.1, Zhuravlev V.1, Lifanova N.1, Matveev V.1
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隶属关系:
- Department of Chemistry
- 期: 卷 91, 编号 6 (2017)
- 页面: 1056-1063
- 栏目: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169536
- DOI: https://doi.org/10.1134/S0036024417060279
- ID: 169536
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详细
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.
作者简介
T. Usacheva
Department of Chemistry
编辑信件的主要联系方式.
Email: tmu-2015@yandex.ru
俄罗斯联邦, Moscow, 119991
V. Zhuravlev
Department of Chemistry
Email: tmu-2015@yandex.ru
俄罗斯联邦, Moscow, 119991
N. Lifanova
Department of Chemistry
Email: tmu-2015@yandex.ru
俄罗斯联邦, Moscow, 119991
V. Matveev
Department of Chemistry
Email: tmu-2015@yandex.ru
俄罗斯联邦, Moscow, 119991