Theoretical Study on the Reaction of Et3GeCH=CH2 with Et3SiOH

摘要：

　　The reaction of Et3GeCH=CH2 + Et3SiOH → Et3SiO-Ge-Et3 + CH2=CH2 has been studied using quantum chemistry methods.Geometries of reactants,transition states,and products have been optimized respectively at the b31yp/6-311+g(2d,2p) level.The rate constants were evaluated using canonical variational transition state theory (CVT) and canonical variational transition state theory with small-curvaturetunneling contributions (CVT/SCT) over the temperature range of 200-3500K.The CVT/SCT rate constants exhibit typical non-Arrhenius behavior,and a three-parameter rate-temperature formula has been fitted as follows:k(T)=1.43×10-38T 5.4texp(-13200/T) (in units of cm3 molecule-1 s-1).

关键词： Transition state Rate constant Kinetics calculation

作者: Xincheng Chen Xiaoyun Han Wanyong Ma Ligang Gai

作者单位: School of chemistry and pharmaceutical engineering, Shandong Polytechnic University, Jinan,250353, China

会议类型: 国际会议

会议名称: 2012 2nd International Symposium on Chemical Engineering and Material Properties(ISCEMP2012)(2012第二届化学工程与材料特性国际研讨会)

会议地点: 太原

会议语种:英文

页码: 301-304

在线出版日期: 2012-06-23（万方平台首次上网日期，不代表论文的发表时间）