CJCU

Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (12): 2434.

• Articles • Previous Articles     Next Articles

Theoretical Investigation on the Changes of Structures and Properties Caused by the Different Link Form in Bicarbazoles

WANG Hui-Ping, BAI Fu-Quan, ZHENG Qing-Chuan, ZHAO Zeng-Xia, ZHANG Hong-Xing*   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2009-03-24 Online:2009-12-10 Published:2009-12-10
  • Contact: ZHANG Hong-Xing. E-mail: zhanghx@mail.jlu.edu.cn
  • Supported by:

    国家自然科学基金(批准号： 20573042, 20333050)和高等学校博士学科点专项科研基金(批准号: 20070183046)资助.

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Abstract:

Density functional theory(DFT) and configuration interaction with single excitations(CIS) method were used to optimize the ground state and excited state structures of carbazole and 14 bicarbazole isomers on the 6-31G(d,p) basis set level, respectively. On the base of the geometry structures, the absorption and emission wavelengths and charge transfer characters were calculated with the time-dependent DFT(TD-DFT) method on the same basis set level. In this paper, we discussed the relationship between different molecular structures and properties, detailedly, the calculated data are in agreement with the reported corresponding experimental results. On the base of the varied frontier molecular orbital energies, ionization potentials(IP), electron affinities(EA) and reorganization energies(λ) for bicabazoles, the dissimilar applications are studied all round. The studies can provide some help in designing and synthesizing more and greater molecular materials.

Key words: Carbazole; Density functional theory(DFT); Time-dependent density functional theory(TD-DFT); Configuration interaction with single excitations(CIS) method; Absorption and emission spectra; Reorganization energy

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