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 ove...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.展开更多
文摘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.
