Photo-isomerization of Aromatic α-Hydroxy Hydrazone  

作　　者：JIN Jing-yi PAN Yan LI Xiu-hua HOU Jun WU Xue SU Zhong-min 

机构地区：[1]Key Laboratory of Natural Resources of Changbai Mountain&Functional Molecules,Ministry of Education,Yanbian University,Yanji 133002,P.R.China [2]Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changehun 130024,P.R.China

出　　处：《Chemical Research in Chinese Universities》2012年第5期886-890,共5页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China(Nos.20771030, 20671025)

摘　　要：Photo-isomerization of aromatic α-hydroxy hydrazone was reported. We investigated the structures of salicylaldehyde phenylhydrozone（SP） in the ground state using density functional theory（DFT） with the B3LYP functional and the 6-311＋G（d） basis set. All nine possible isomers of SP in the ground state consist of seven phenol forms and two ketone forms. Intrisic reaction coordinate（IRC） analysis discloses the existence of a cycle driven by the two proton transfer processes in the ground and excited states of SP, which suggests that no ketonic form could exist in the ground state. Further theoretical studies of the potential energy surfaces support a trans-cis conversion followed by a relaxation to the stable form of SP in the excited states.Photo-isomerization of aromatic α-hydroxy hydrazone was reported. We investigated the structures of salicylaldehyde phenylhydrozone（SP） in the ground state using density functional theory（DFT） with the B3LYP functional and the 6-311＋G（d） basis set. All nine possible isomers of SP in the ground state consist of seven phenol forms and two ketone forms. Intrisic reaction coordinate（IRC） analysis discloses the existence of a cycle driven by the two proton transfer processes in the ground and excited states of SP, which suggests that no ketonic form could exist in the ground state. Further theoretical studies of the potential energy surfaces support a trans-cis conversion followed by a relaxation to the stable form of SP in the excited states.

关 键 词：PHOTO-ISOMERIZATION Aromatic hydrazone Density functional theory Intrinsic reaction coordinate Potential energy surface 

分 类 号：O625.65[理学—有机化学] TQ655[理学—化学]