Theoretical Studies on the Ground State and Excited State of  7-Azaindole Derivatives

Chem. J. Chinese Universities

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Theoretical Studies on the Ground State and Excited State of 7-Azaindole Derivatives

FAN Jian-Xun¹, REN Ai-Min¹, FENG Ji-Kang^1,2*, Bo Dong-Sheng¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry;
2. College of Chemistry, Jilin University, Changchun 130023, P.R. China

Received:2005-07-06 Revised:1900-01-01 Online:2006-06-10 Published:2006-06-10
Contact: FENG Ji-Kang

Abstract

Abstract: 7-Azaindole derivatives: 1,3-di(N-7-azaindolyl)benzene(1), 1,3,5-tri(N-7-azaindolyl)benzene(2) and 4,4′-di(N-7-azaindolyl)biphenyl(3) were optimized with ab initio-HF and density functional theory-B3lyp and calculated I_P, E_A and other energies. Absorption spectra are obtained by using ZINDO and TDDFT. CIS method was used to calculate the S₁ excited states of the three compounds and to analyze the relation ship between their energies and emission spectra; the absorption and emission spectra were calculated in solvent and compared with the experimental data. The results indicate that the abilities for accepting holes from 7-azaindole to the three derivatives upwards are strengthened in turn, and that absorption and emission spectra are red-shifted.

Key words:

Azaindole derivatives, Luminescent properties, Ab initio, Density functional theory

CLC Number:

O641

TrendMD:

FAN Jian-Xun¹, REN Ai-Min¹, FENG Ji-Kang^1,2*, Bo Dong-Sheng¹. Theoretical Studies on the Ground State and Excited State of 7-Azaindole Derivatives[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Studies on the Ground State and Excited State of 7-Azaindole Derivatives

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