DFT Study on the 1:2 Hydrogen-Bonded Complexes of Dimethyl Sulfoxide with Water

被引：0

作者：

Liu, Guo-Dong ^{[1
,2
]}

Liu, Tao ^{[1
]}

机构：

[1] Jining Univ, Dept Chem & Chem Engn, Qufu 273155, Shandong, Peoples R China

[2] Shandong Univ, Sch Chem & Chem Engn, Jinan 250010, Shandong, Peoples R China

来源：

ASIAN JOURNAL OF CHEMISTRY | 2012年 / 24卷 / 03期

关键词：

Density functional theory; Hydrogen bond; Dimethyl sulfoxide;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We study the hydrogen-bonded complexes formed between dimethyl sulfoxide molecule and water molecules (1:2 ratio) using density functional theory at varied basis set levels from 6-31g to 6-311++g (2d,2p). Four reasonable geometries are considered. The optimized geometric parameters and interaction energies for various isomers at different levels are estimated. The infrared spectrum frequencies, IR intensities and the vibrational frequency shifts of monomers and 1:1 DMSO-H2O complexes at B3LYP/6-31 I ++g(d,p) level are also reported.

引用

页码：1209 / 1213

页数：5

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