N_2(OH)_2光致异构化机理  

Theoretical study on the photoisomerization mechanism of N_2(OH)_2

作　　者：夏修龙[1] 

机构地区：[1]四川大学化工学院,四川成都610065

出　　处：《化学研究与应用》2002年第3期328-329,264,共3页Chemical Research and Application

摘　　要：Photoisomerization mechanism of N 2(OH) 2 was investigated by ab initio CIS method.The results show that the inversion mechanism in the molecular phane related to n→π * transition is unlikely to occur because of overlap forbidden effect.Rotation mechanism related to π→π * triplet transition is tentatively the most possible as its long lifetime of triplet state.The sovent effect has also been examined by self consistent reaction PCM method and it shows that solvent has no remarkable influence on the reaction path.Photoisomerization mechanism of N 2(OH) 2 was investigated by ab initio CIS method.The results show that the inversion mechanism in the molecular phane related to n→π * transition is unlikely to occur because of overlap forbidden effect.Rotation mechanism related to π→π * triplet transition is tentatively the most possible as its long lifetime of triplet state.The sovent effect has also been examined by self consistent reaction PCM method and it shows that solvent has no remarkable influence on the reaction path.

关 键 词：异构化机理 N2(OH)2 光致异构 从头算 偶氮化合物 量子化学 光化学开关 

分 类 号：O644.1[理学—物理化学] O641.121[理学—化学]