Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (03): 584-588.doi: 10.3866/PKU.WHXB20110316

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Second-Order Nonlinear Optical Properties of Organic Heteroaromatic Molecules with Carbazole Chromophores

ZHAO Min, ZHANG Yuan, WANG Lu   

  1. College of Chemistry and Chemical Engineering, Bohai University, Jinzhou 121000, Liaoning Province, P. R. China
  • Received:2010-10-07 Revised:2010-12-27 Published:2011-03-03
  • Contact: ZHAO Min E-mail:lnzhaomin@163.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20871022).

Abstract:

Density functional theory (DFT) B3LYP/6-31G* method was used to optimize the geometrical structures of a series of heteroaromatic molecules with carbazole chromophores. The second-order nonlinear optical (NLO) properties and electronic spectra were then studied by finite field (FF) and time-dependent DFT (TD-DFT) methods at the 6-311G** level. The results showed that the polarizability α and the second-order NLO coefficient β values of all molecules were influenced greatly by the change of the push-pull electronic ability of the carbazole substituent groups and the introduction of heteroaromatic. When the pull electronic nitro and the push electronic hydroxyl were linked by carbazole substituent groups respectively and the furan heterocycle was introduced, the β values decreased (blue-shifted) with an increase in the maximum absorption wavelengths λmax of the molecules. The “nonlinear-transparency tradeoff” conflict was avoided because of the high second-order NLO responses and good transparency. All the compounds may have potential application in the development of NLO materials.

Key words: Density functional theory, Carbazole, Second-order nonlinear optical property, Electronic spectrum

MSC2000: 

  • O641