Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (1): 100.

• Articles • Previous Articles     Next Articles

Theoretical Studies for One- and Two-photon Absorption Properties of 3,6- and 2,7-Carbazole Derivatives

LI Wen-Chao1, FENG Ji-Kang1,2*, REN Ai-Min1, SUN Chia-Chung1, YU Xiao-Qiang3, WANG Jun-Jie3   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,
    2. College of Chemistry, Jilin University, Changchun 130023, China;
    3. State Key Laboratory of Crystal Materials, Shangdong University, Jinan 250100, China
  • Received:2009-03-23 Online:2010-01-10 Published:2010-01-10
  • Contact: FENG Ji-Kang. E-mail: jikangf@yahoo.com
  • Supported by:

    国家自然科学基金(批准号: 29973010, 20273023)和吉林大学超分子结构与材料国家重点实验室开放课题(批准号: SKLSSM200716)资助.

Abstract:

The density functional theory(DFT)/B3LYP associated with ZINDO/SDCI methods were used to calculate the molecular geometries, electronic structures, one-photon and two-photon absorption properties of 3,6- and 2,7-carbazole derivatives. The position of vinylpyridine substituents affects the properties of one-photon absorption(OPA) and two-photon absorption(TPA). Compared with 3,6-carbazo derivatives, the OPA wavelengths of 2,7-carbazole derivatives are bathochromic shift and the oscillator strength increased; the TPA wavelengths are red-shifted and the TPA cross-section increased. 2,7-carbazole derivatives will be more promising TPA materials.

Key words: Carbazole; Density functional theory; Two-photon absorption

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