Theoretical studies on the CF3Br+O(3P, 1D) reaction mechanism based on density functional theory and vibrational mode analysis

被引：3

作者：

Cheng, XL ^{[1
]}

Zhao, YY

Zhou, ZY

机构：

[1] Taishan Coll, Dept Chem, Shandong 271021, Peoples R China

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

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

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 673卷 / 1-3期

关键词：

CF3Br; reaction mechanism; vibrational mode analysis; population analysis;

D O I：

10.1016/j.theochem.2003.11.037

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：

All species involving the reaction system of CF3Br + O (P-3, D-1) has been optimized extensively using Gaussian94 procedure at the B3LYP/6-311++G** level. The overall profile of potential energy surface was drawn out. We used the vibrational mode analysis to elucidate the reaction mechanism, and used electron population analysis to study the geometry of five intermediates and three transition states. Intermediate CF3OBr has the lowest internal energy on the potential energy surface, and CF2O + BrF are the end products. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：43 / 49

页数：7

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