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Experimental and Theoretical Investigations on the Photo-isomerization of Aromatic α-Hydroxy Hydrazone
Jing-Yi Jin,Yan Pan,Xiu-Hua Li,Jun Hou,Xue Wu * #
Key Laboratory of Nature Resource and Functional Molecular of the Changbai Mountain, Ministry of Education
*Correspondence author
#Submitted by
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Funding: 吉林省科技厅项目（No.200705425）
Opened online:31 August 2009
Accepted by: none
Citation: Jing-Yi Jin,Yan Pan,Xiu-Hua Li.Experimental and Theoretical Investigations on the Photo-isomerization of Aromatic α-Hydroxy Hydrazone[OL]. [31 August 2009] http://en.paper.edu.cn/en_releasepaper/content/34778
 
 
Photo-isomerization of aromatic α-hydroxy hydrazone (SP) is reported in the presented work. We firstly investigate the structures of SP in the ground states using DFT with the B3LYP functional and the 6-311+G (d) basis set. All nine possible isomers of SP in the ground states consist of seven phenol forms and two ketone forms. Internal reaction coordination (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 be existed in the ground state. Further theoretical studies of the potential energy surfaces supported a trans-cis conversion followed by a relaxation to the stable forms of SP in the excited states.
Keywords:Photo-isomerization;aromatic hydrazone;DFT;IRC;PES
 
 
 

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