Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (7): 1417.

• Articles • Previous Articles     Next Articles

Theoretical Study of One- and Two-photon Absorption Properties for Two Series of Star-burst-typed Pseudo Octupolar Molecules

YANG Zhao-Di1,2, FENG Ji-Kang1,3*, REN Ai-Min1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Chemical and Environmental Engineering College, Harbin University of Science and Technology, Harbin 150080, China;
    3. College of Chemistry, Jilin University, Changchun 130012, China
  • Received:2008-03-13 Online:2009-07-10 Published:2009-07-10
  • Contact: FENG Ji-Kang. E-mail: jikangf@yahoo.com
  • Supported by:

    国家自然科学基金(批准号: 20673045)和吉林大学超分子结构与材料国家重点实验室开放基金(批准号: SKLSSM200716)资助.

Abstract:

The systemically theoretical study for the one- and two-photon absorption properties of two series of star-burst-typed pseudo octupolar molecules were completed(a series are benzene-centered and b series are triphenylamino-centered). The calculation results show that series b have larger TPA cross-sections and longer one- and two-photon absorption maximal wavelength. The TPA cross-sections of three-branches pseudo octupolar molecules increase over 3 times relative to their single branch because of dipolar interaction between branches. The molecule containing 1,3,4-oxadiazole has larger TPA cross-sections in comparison with that containing 2,1,3-benzothiadiazole, however its TPA maximum wavelength is not located in IR or near-IR region.

Key words: Two-photon absorption(TPA); ZINDO-SOS method; Star-burst-typed octupolar molecule; 2,1,3-Benzothiadiazole; 1,3,4-Oxadiazole

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