Disproving the iceberg effect? A study of the deuteron quadrupole coupling constant of water in a mixture with dimethyl sulfoxide via computer simulations

被引：29

作者：

Kirchner, B

Searles, DJ

Dyson, AJ

Vogt, PS

Huber, H

机构：

[1] Univ Basel, Inst Phys Chem, CH-4056 Basel, Switzerland

[2] Univ Queensland, Dept Chem, Brisbane, Qld 4072, Australia

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2000年 / 122卷 / 22期

关键词：

D O I：

10.1021/ja994526z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The deuteron quadrupole coupling constant of water in the binary system water/dimethyl sulfoxide was calculated for different compositions at ambient conditions. To that purpose molecular dynamics simulations were combined with quantum chemical ab initio calculations in a cluster approach. The calculated values are in the same quantitative range as that observed in the experimental study of Gordalla and Zeidler,(1) although their dependence on composition differs.

引用

页码：5379 / 5383

页数：5

共 30 条

[1]

[Anonymous], 1971, DIMETHYLSULFOXID

[2]

BLOKZIJL W, 1993, ANGEW CHEM INT EDIT, V32, P1545, DOI 10.1002/anie.199315451

[3] Molecular association between water and dimethyl sulfoxide in solution: A molecular dynamics simulation study [J].