摘要
对Cl与CH3OCH2Br的反应进行了量子化学研究．在MP2／6-311G(d,p)水平上优化了反应势能面上各驻点的几何结构,并在QCISD(T)／6-311G(d,p)水平上计算了各驻点的能量．通过内禀反应坐标(IRC)计算,对反应过渡态进行了确认,并确定了反应的机理．
The reaction of Cl with CH3OCH2Br was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully at the MP2/6-311G（d,p） and their energies were calculated at the QCISD（T）/6-311G（d,p）level. All transition states were confirmed by the IRC calculations. The mechanism of the reaction was confirmed.
出处
《西南师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2005年第6期1070-1073,共4页
Journal of Southwest China Normal University(Natural Science Edition)
基金
重庆市自然科学基金资助项目(2002-7473)
关键词
氯原子
溴代乙醚
反应机理
Cl
CH3OCH2Br
mechanism of the reaction
