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Vol. 26 No. 24 (2014)

Copyright (c) 2014 Chengguo Wu*, Yanchun Gong, Suhong He, Binfei Dai, Yanhua Huang

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A Complete Active Space Self-Consistent Field and Density Functional Theory Study of S0, T1, S1 States of Five Phenol ortho-Derivatives

https://doi.org/10.14233/ajchem.2014.17891
Chengguo Wu*
College of Science, PLA University of Science and Technology, Nanjing 211101, Jiangsu Province, P.R. China *Corresponding author: E-mail: wcg68288@sina.com
Yanchun Gong
College of Science, PLA University of Science and Technology, Nanjing 211101, Jiangsu Province, P.R. China *Corresponding author: E-mail: wcg68288@sina.com
Suhong He
College of Science, PLA University of Science and Technology, Nanjing 211101, Jiangsu Province, P.R. China *Corresponding author: E-mail: wcg68288@sina.com
Binfei Dai
College of Science, PLA University of Science and Technology, Nanjing 211101, Jiangsu Province, P.R. China *Corresponding author: E-mail: wcg68288@sina.com
Yanhua Huang
College of Science, PLA University of Science and Technology, Nanjing 211101, Jiangsu Province, P.R. China *Corresponding author: E-mail: wcg68288@sina.com

Corresponding Author(s) : Chengguo Wu*

Asian Journal of Chemistry, Vol. 26 No. 24 (2014)

Abstract

The low-lying electronic states (S0, S1 and T1) of five phenol ortho-derivatives have been studied by the complete active space self-consistent field (CASSCF) and B3LYP methods. Structure optimizations indicate that the S1 structures of 2-nitrophenol, salicylaldehyde, 2-acetylphenol are H transfer structures, but those of salicylamide and salicylic acid not. The T1 structures are all H transfer structures. To these five phenol ortho-derivatives, all the transitions of S0®S1 and S0®T1 are come from the HOMO to LUMO orbital, and show p-p* transition characters. Additionally, ortho-effect is also discussed.

Keywords

Complete active space self-consistent field Density functional theory Phenol o-derivatives.
Wu*, C., Gong, Y., He, S., Dai, B., & Huang, Y. (2014). A Complete Active Space Self-Consistent Field and Density Functional Theory Study of S0, T1, S1 States of Five Phenol ortho-Derivatives. Asian Journal of Chemistry, 26(24), 8431–8435. https://doi.org/10.14233/ajchem.2014.17891
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