硅杂硫甲醛二聚反应机理的理论研究  

Theoretical studies on the mecahanism of the dimerization reaction of silathioformaldehyde

作　　者：王岩[1] 周涛[1] 曾小兰[1] 

机构地区：[1]信阳师范学院化学系,河南信阳464000

出　　处：《信阳师范学院学报（自然科学版）》2001年第4期411-413,共3页Journal of Xinyang Normal University(Natural Science Edition)

摘　　要：用量子化学从头算方法对硅杂硫甲醛二聚反应进行了理论研究 .结果表明 ,该反应为一由两步基元过程所构成的复杂反应 ,反应物首先经过一无势垒过程形成中间配合物 ,此中间配合物然后经过过渡态闭环形成四员环产物 .第二步过程的活化势垒很低 .总反应为强放热过程 .The mechanism of the dimerization reaction of silathioformaldehyde has been studied by using ab initio method at HF/6 31G * and MP2/6 31G * levels.All the geometries of the stationary points on the reaction path have been optimized with the Berny energy gradient technique.The intermediate complex and the transition state were characterized by vibration frequency analysis.The results show that this reaction proceeds via two steps:(1)two silathioformaldehyde molecules form an intermediate complex through a kind of exothermal process without any barrier;(2)the intermediate complex isomerizes to give the product.The barrier is 1.18(HF)or 3.54(MP2)kJ·mol -1 .

关 键 词：硅杂硫甲醛 二聚反应机理 从头算法 理论研究 

分 类 号：O635.1[理学—高分子化学] O631.5[理学—化学]