六甲基二硅烷催化裂解的理论计算  

Catalytic cracking mechanism of hexamethyldisilane

作　　者：徐文媛[1] 孙世俊[1] 龙威[1] 郝伟[1] 李敏[1] 胡林[1] 

机构地区：[1]华东交通大学基础学院,江西南昌330013

出　　处：《化学研究与应用》2012年第1期90-93,共4页Chemical Research and Application

基　　金：国家自然科学基金资助项目(2116305和31160187)

摘　　要：采用密度泛函(DFT)及二级微扰理论(MP2)对六甲基二硅烷的催化裂解过程进行了计算。结果显示,该反应分三步进行,各步的能垒分别为144.9、77.4及214.9 kJ.mol-1,决定反应速度的是第三步。总反应是放热的,其中各步的焓变分别为22.4、-237.6、-127.6 kJ.mol-1,反应的标准吉布斯自由能变为-348.7 kJ.mol-1,平衡常数为1.221×1061,在常温及常压下有较大的裂解倾向,理论产率比较高,计算结果与实验结果一致。Catalytic cracking mechanism of hexamethyldisilane has been studied using DFF and MP2 methods. The results showed that the reaction included three steps and energy barrier of each step was 144. 9,77. 4 and 214.9kJ· mol^-1 , respectively. The rate determining step was the third one. The reaction was exothermie, the enthalpy change of each step was 22. 7, -237.6 and - 127.6 kJ· mol^-1. The Standard Gibbs Free Energy Change was -348. 7 kJ. mol^-1. The Standard Equilibrium Constant was 1. 221 × 10^61 , the theoretical productivity was high under normal temperature and pressure. The theoretical results agreed with experimental data.

关 键 词：六甲基二硅烷 催化裂解机理 DFT MP2 

分 类 号：O641.12[理学—物理化学]