Water cluster for the simulation of hydration of organic compounds: Applying the DFT method

被引：14
|
作者：
Rudyak V.Yu. [1 ]
Avakyan V.G. [1 ]
Nazarov V.B. [2 ]
Alfimov M.V. [1 ]
机构：
[1] Photochemistry Center, Russian Academy of Sciences, 119421 Moscow
[2] Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka
来源：
Nanotechnologies in Russia | 2009年 / 4卷 / 1-2期
基金：
俄罗斯基础研究基金会;
关键词：
Proton Affinity; Adamantane; Methylamine; Ethylbenzene; Methylammonium;
D O I：
10.1134/S1995078009010030
中图分类号：
学科分类号：
摘要：
A model of a D3 symmetry nanocluster consisting of 36 water molecules is developed. This model makes it possible to perform routine simulations of the hydration of small- to medium-sized organic molecules in the cluster using the density functional method. The hydration energies obtained agree with the available experimental data on the correlation coefficient R ≈ 0.83. The application of this model is considered with the examples of the conformational equilibrium of butane and 1,2-ethylenediamine molecules in vacuo and in an aqueous phase, the proton affinity of methylamine and pyridine, stacking interaction in benzene dimer, and proton transfer in the cluster. © 2009 Pleiades Publishing, Ltd.
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页码：27 / 37
页数：10
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