Existence of hydrogen bonding between the hydrogen sulfide and hydroperoxy radical:: H2S•HO2

被引：8

作者：

Zhou, ZY ^{[1
]}

Qu, YH

Gu, L

Gao, HW

Cheng, XL

机构：

[1] Qufu Normal Univ, Dept Chem, Shandong 273165, Qufu, Peoples R China

[2] Crystal Mat Shandong Univ, State Key Lab, Jinan 250100, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 586卷

基金：

中国国家自然科学基金;

关键词：

density functional theory; hydrogen bonding; hydrogen sulfide; hydroperoxy radical;

D O I：

10.1016/S0166-1280(02)00082-9

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：

The hydrogen bonding between the hydrogen sulfide and the hydroperoxyl radical has been studied for the first time using the UNM2 and UB3LYP methods with various basis sets. A total of three low-lying minima were found. The estimate of the H2S-HO2 vibrational frequencies are also made. Structure 7 is predicted to be the global minimum, with a binding energy Do of about 3.87 kcal/mol calculated at G2(MP2,SVP) level. The global minimum has a five-membered ring like structure with two distorted hydrogen bonds. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：149 / 157

页数：9

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