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
收藏
页码：149 / 157
页数：9
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