Theoretical Studies on Reaction Mechanism of CH3SO with NO

• 来源期刊: 中国化学(英文版)
• 年，卷（期）: 2007,（10）
• 页码范围: 1480-1485
• 页数: 6页
• 语种: 英文

摘要

The potential energy surface (PES) of CH3SO radical with NO reaction has been studied at MP2/6-311G(2df, p)and QCISD/6-311G(2df, p) levels. Geometries of the reactants, transition states (TS) and products were optimized at B3LYP/6-311G (d,p) level. The geometries of the transition states were found for the first time. The calculated results show that the reaction can proceed via singlet-state or triplet-state PES. Because of the high energy barrier of triplet surface, the singlet surface reactions are dominant. The topological analysis of electron density shows that there are two kinds of structural transition states (the bifurcation-type ring structure transition state and the T-shaped conflict structure transition state) in the titled reaction. The total electronic density of the reactants, TS and products and the spin electronic density on the triplet surface were also discussed in this paper.