AlCl_3催化裂解二甲基四氯二硅烷的理论计算  

A study of the mechanism of the decomposition of tetrachlorodimethyldisilane via the catalysis of AlCl_3.

作　　者：徐文媛[1] 杜瑞焕[1] 龙威[1] 郝伟[1] 

机构地区：[1]华东交通大学基础科学学院化学化工系,江西南昌330013

出　　处：《浙江大学学报（理学版）》2010年第2期210-213,共4页Journal of Zhejiang University（Science Edition）

基　　金：国家自然科学基金资助项目(30760137);江西省自然科学基金资助项目(2008GQH0060)

摘　　要：用密度泛函(B3LYP)方法及二级微扰(MP2)方法对二甲基四氯二硅烷的裂解机理进行了研究.计算结果表明,裂解分三步进行:第一步为吸热反应,第二、三步为放热反应;反应的焓变分别为:△H1(67.484 kJ.mol-1),△H2(-232.546 kJ.mol-1),△H3(-117.347 kJ.mol-1).三步反应的活化能表明反应较易进行.反应的速控步是第三步,其正反应的活化能(Ea3)为152.552 kJ.mol-1.The mechanism of the decomposition of tetrachlorodimethyldisilane via the catalysis of AlCl3 was investigated by DFT and MP2 methods.The research showed that the reaction was easy to proceed.The reactants decomposed by three steps,the first step was endothermic reaction,and the second and the third steps were exothermic reaction.The heats of reaction of the three steps were： △H1（67.484 kJ·mol^-1）,△H2（-232.546 kJ·mol^-1）,△H3（-117.347 kJ·mol^-1）.The third step was the rate determining step,and its activation energy was 152.552 kJ·mol^-1.

关 键 词：二甲基四氯二硅烷 ALCL3 裂解 过渡态 

分 类 号：O627.41[理学—有机化学]