曲阜师范大学学报（自然科学版）Issue(2)：53-61,9.DOI:10.3969/j.issn.1001-5337.2015.2.053
水存在下的 OH 自由基与 CH3 CH2SCH2 CH3气相反应机理的理论研究
Theoretical Investigation on the Gas-phase Reaction Mechanism of OH Radical with CH3 CH2SCH2 CH3 in the Presence of Water
摘要
Abstract
In this paper,the profiles of potential energy surface for the gas phase reaction of OH radical with CH3 CH2 SCH2 CH3 in the presence and absence of water molecule have been drawn using the CCSD (T)/6-311+G(d,p)//BH&HLYP/6-311++G(df,pd)+0.9335×ZPE levels of theory.The computation-al results indicate that the title reaction mainly exists two kinds of reaction mechanism,namely,H-ab-straction and addition-elimination mechanism.The presence of water molecule can effectively reduce the energy barriers of both H-abstraction and addition-elimination reaction channels.The computational results also show that the H-abstraction channel from the CH2 group in CH 3 CH 2 SCH 2 CH 3 by OH radical is the major pathway for the title reaction in the presence and absence of watermolecule,which is agree with the experimental results well.关键词
二乙基硫/OH 自由基/水分子/反应机理/势能面剖面图Key words
Diethyl sulfide/OH radical/water molecule/reaction mechanism/potential energy surface分类
化学化工引用本文复制引用
黄聪敏,史淑文,张为超..水存在下的 OH 自由基与 CH3 CH2SCH2 CH3气相反应机理的理论研究[J].曲阜师范大学学报（自然科学版）,2015,(2):53-61,9.基金项目
江苏省高校自然科学研究项目（10KJB150017）． （）
