俘精酸酐分子光致变色反应机理的理论计算研究  

Theoretical research on the reaction mechanism of fulgide photochromism

作　　者：李顺来[1] 李宗和[2] 冯文林[1] 

机构地区：[1]北京化工大学理学院,北京100029 [2]北京师范大学化学系,北京100875

出　　处：《北京化工大学学报（自然科学版）》2003年第5期62-65,共4页Journal of Beijing University of Chemical Technology(Natural Science Edition)

基　　金：教育部博士点基金资助项目 (19990 0 2 715 )

摘　　要：采用PM3半经验量子化学计算方法和组态相互作用方法 (MECI) ,通过逐点改变俘精酸酐分子开关化学键的键长 ,成功计算了呋喃取代的俘精酸酐分子开环体和闭环体沿基态、第一单重激发态和第一三重激发态互变的势能变化曲线。计算结果表明 ,俘精酸酐分子在基态时 ,由于势能面不能重叠而不能发生变色反应 ;在第一单重激发态 ,有利于发生开环反应 ;在第一三重激发态时 ,有利于发生闭环反应 ;理论计算结果与实验结果相符。The reaction mechanism of fulgide photochromism was investigated by PM3 semiempirical quantum chemistry method and MECI configuration interaction method in this paper. Potential energy curves of enantiotropy reactions in the ground state, the first singlet and the first triplet excited state were calculated by changing on-off bond-length of fulgides point by point. For the reason that potential energy curve can not be overlapped the enantiotropy reaction of fulgides in the ground state was infeasible and fulgides were thermostable. Unclosed fulgides in the first singlet state can easy to close loop, and in the reverse closed fulgides in the first triplet state are able to open loop. Our result supports the experimental mechanism.

关 键 词：俘精酸酐 光致变色 理论计算 研究 

分 类 号：O641[理学—物理化学]