An ab initio study of dimethyl sulfoxide and its adducts with H2O, HCl and OH-

被引：7

作者：

Jitariu, LC

Wilson, C

Hirst, DM

机构：

[1] UNIV WARWICK, DEPT CHEM, COVENTRY CV4 7AL, W MIDLANDS, ENGLAND

[2] UNIV BUCHAREST, FAC CHEM, R-70034 BUCHAREST, ROMANIA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 391卷 / 1-2期

基金：

英国工程与自然科学研究理事会;

关键词：

ab initio; dimethyl sulfoxide adduct; vibrational frequency; solvation effect;

D O I：

10.1016/S0166-1280(96)04805-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Optimized geometries for dimethyl sulfoxide (DMSO) and its adducts with H2O, HCl and OH- have been obtained by ab initio HF/6-31G** calculations. HF/6-31 + G** calculations for the anion [CH3SOCH2](-) (DSN) have also been carried out. Vibrational frequencies have been calculated at the equilibrium geometries for DMSO, DMSO ... H2O, DMSO ... HCl and DSN and compared with experimental data. Solvation effects have been taken into account by self-consistent reaction field calculations.

引用

页码：111 / 116

页数：6

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