A Theoretical Study of Proton Transfer Reaction and Spectroscopic Properties of 2-(2'-Hydroxyphenyl)benzoimidazoIe

Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (12): 1700.

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A Theoretical Study of Proton Transfer Reaction and Spectroscopic Properties of 2-(2'-Hydroxyphenyl)benzoimidazoIe

XU Wen-Guo¹, FENG Ji-Kang¹, SUN Jia-Zhong²

1. Department of Chemistry, Jilin University, Changchun, 130023;
2. The Institute of Theoretical Chemistry, Jilin University

Received:1992-12-28 Revised:1993-09-08 Online:1993-12-24 Published:1993-12-24

Abstract

Abstract: The AMIand INDO/S-CIsemiempirical MOmethods were used to investigate ground and excited state proton transfer reactions of 2-(2'-hydroxyphenyl)benzoimidazole.The potential energy curve, barrier, transition state in the ground and excited states were obtained.The relative stabilities of some isomers and anions, hydrogen bond energy and the theoretical assignment for the spectra of the related isomers were studied.The results are in satisfactory agreement with the experiment values.The mechanism of the photochemical reaction and spectroscop-ic properties were discussed.

Key words: 2-(2'-Hydroxyphenyl)benzoimidazole, Proton transfer reaction, Spectroscopic properties, AMI and INDO/S-CI methods

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XU Wen-Guo, FENG Ji-Kang, SUN Jia-Zhong. A Theoretical Study of Proton Transfer Reaction and Spectroscopic Properties of 2-(2'-Hydroxyphenyl)benzoimidazoIe[J]. Chem. J. Chinese Universities, 1993, 14(12): 1700.

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A Theoretical Study of Proton Transfer Reaction and Spectroscopic Properties of 2-(2'-Hydroxyphenyl)benzoimidazoIe

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