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作者

Cheng, XL Zhou, ZY Zhao, YY Sun, YF Zhu, Y

作者单位

Taishan Med Coll, Dept Pharm, Shandong 271000, Peoples R China Qufu Normal Univ, Dept Chem, Shandong 273165, Peoples R China Taishan Univ, Dept Chem, Shandong 271021, Peoples R China

刊名

Journal of Molecular Structure: THEOCHEM

年份

2005

卷号

Vol.725 NO.1

页码

103-110

关键词

reaction mechanism CH3O2+NO vibrational mode analysis population analysis REACTION COORDINATE

摘要

All species involving the reaction system of CH3O2+NO -> CH3O+NO2 have been optimized extensively using GAUSSIAN94 package at the B3LYP/6-311+ +G** level, and four singlet and two triplet intermediates, three singlet and a triplet transition states were found in gas phase. The overall profile of potential energy surface was drawn out. By vibrational mode analysis and population analysis we found that a singlet channel CH3O2+NO -> TS3 -> IM4 -> CH3O -> NO2 and a triplet channel CH3...更多

All species involving the reaction system of CH3O2+NO -> CH3O+NO2 have been optimized extensively using GAUSSIAN94 package at the B3LYP/6-311+ +G** level, and four singlet and two triplet intermediates, three singlet and a triplet transition states were found in gas phase. The overall profile of potential energy surface was drawn out. By vibrational mode analysis and population analysis we found that a singlet channel CH3O2+NO -> TS3 -> IM4 -> CH3O -> NO2 and a triplet channel CH3O2+NO ->(3)IM1 ->(3)TS1 ->(3)IM1 -> CH3O+NO2 are energetically most favorable.收起

影响因子

2012年:1.371;2011年:1.437;2010年:1.288;2009年:1.216;2008年:1.167

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期刊

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