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MO Study of the photochemical behavior of the imine bond
Author(s) -
Osamura Yoshihiro,
Yamabe Shinichi,
Nishimoto Kichisuke
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180215
Subject(s) - photoisomerization , isomerization , chemistry , photochemistry , singlet state , ab initio , excited state , imine , ground state , potential energy , computational chemistry , atomic physics , physics , catalysis , organic chemistry
The photoisomerization of imine compounds is studied in terms of an ab initio MO CI calculation. The potential curves of the syn‐anti isomerization via the rotation and the inversion are examined for benzaldimine. It is suggested that the photoisomerization is initiated through the rotation around the CN bond in both singlet and triplet states. The ease of the photoisomerization is found to be determined by both the conformation of phenyl ring in the ground state and the energy difference of vertically excited states between two isomers.