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Theoretical Studies on Reaction Mechanism of CH 3 SO with NO
Author(s) -
LI XiaoYan,
MENG LingPeng,
ZHENG ShiJun
Publication year - 2007
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200790273
Subject(s) - chemistry , singlet state , transition state , potential energy surface , triplet state , electronic structure , reaction mechanism , density functional theory , surface (topology) , atomic physics , computational chemistry , photochemistry , excited state , molecule , catalysis , organic chemistry , physics , geometry , mathematics
The potential energy surface (PES) of CH 3 SO 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.