Theoretical studies on CS2OH-O2:: a possible intermediate in the OH initiated oxidation of CS2 by O2

被引：4
|
作者：
Zhang, LN [1 ]
Qin, QZ [1 ]
机构：
[1] Fudan Univ, Laser Chem Inst, Shanghai 200433, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 531卷
基金：
中国国家自然科学基金;
关键词：
CS2OH; complex; oxidation; MP2; B3LYP;
D O I：
10.1016/S0166-1280(00)00455-3
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 CS2OH-O-2 intermediate which was supposed to play a crucial role in the OH-initiated oxidation of CS2 by O-2 has been studied at the MP2 and B3LYP levels of theory. The binding energy of CS2OH-O-2 with respect to separated CS2OH and O-2 was calculated to be about 14 kcal/mol. The CS2OH-O-2 complex has a planar structure with O-2 binding aside the central C-S bond in CS2OH. In agreement with previous gas phase kinetic studies, the calculated structure of CS2OH-O-2 suggests that the complex could further transform into HOSO and OCS molecules. Vibrational frequencies are presented for CS2OH-O-2. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：375 / 379
页数：5
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