Citation: Ying QIAN, Yan WANG, Ruo Zhuang LIU. Theoretical Study of Impact of Side Substituent Effect on Intramolecular Proton Transfer of Perylenequinone[J]. Chinese Chemical Letters, ;1999, 10(4): 317-327. shu

Theoretical Study of Impact of Side Substituent Effect on Intramolecular Proton Transfer of Perylenequinone

1.
Department of Chemical and Environmental Engineering, Beijing Polytechnic University, Beijing 100022;
2.
Department of Chemistry, Beijing Normal University, Beijing 100875

Received Date: 1 December 1998

Fund Project: This paper was supported by the foundation of the National Education Commission of China.

Semi-empirical molecular orbital theory AMI method is employed to study the orthoposition substituent impact on intramolecular proton transfer reaction of perylenequinone. The calculation demonstrates that the perylenequinone molecule is of stable structure, and all substituents may cause the decrease of barriers for the hydrogen transfer reaction.
- Perylenequinone,
- AM1 method,
- proton transfer,
- substituent effect
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