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Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores

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【作者】 廖荣宝刘彩萍洒荣建李福君和建刚吴克琛

【Author】 LIAO Rong-Baoa, b LIU Cai-Pinga, b SA Rong-Jiana LI Fu-Juna, b HE Jian-Ganga, b WU Ke-Chena② a (State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China) b (Graduate School of the Chinese Academy of Sciences, Beijing 100039, China)

【机构】 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterThe Chinese Academy of SciencesState Key Laboratory of Structural ChemistryFujian Institute of Research on the Structure of MatterFuzhouFujian 350002ChinaGraduate School of the Chinese Academy of SciencesBeijing 100039

【摘要】 The ground-state dipole moments and second-order nonlinear optical (NLO) pro- perties of a series of one-dimensional (1D) chromophores with donor-bridge-acceptor (D-B-A) structures have been investigated by using the second-order Mller-Plesset (MP2) and density functional theory (DFT) methods with the basis set of 6-31+G(d). According to the calculated results, the relationship between the molecular static first hyperpolarizability (βμ) and the directions of electron transition has been summarized. In terms of the sign of βμ, these 1D organic chromophores were classified into two categories: type I with negative βμ and type II bearing positive βμ. The analyses show that the remarkable difference of the first hyperpolarizabilities between ? and II chromophores is associated mainly with the electrostatic interaction between terminal groups and the transport electrons in excited states. Moreover, different from the popular viewpoint, the obtained results also show that most of this series of 1D D-B-A molecules are more charge-separated in the ground states than in the excited states. As a whole, this theoretical investigation, to some extent, can be considered as a useful reference in designing the NLO chromophores with large first hyperpolarizabilities.

【Abstract】 The ground-state dipole moments and second-order nonlinear optical (NLO) pro- perties of a series of one-dimensional (1D) chromophores with donor-bridge-acceptor (D-B-A) structures have been investigated by using the second-order Mller-Plesset (MP2) and density functional theory (DFT) methods with the basis set of 6-31+G(d). According to the calculated results, the relationship between the molecular static first hyperpolarizability (βμ) and the directions of electron transition has been summarized. In terms of the sign of βμ, these 1D organic chromophores were classified into two categories: type I with negative βμ and type II bearing positive βμ. The analyses show that the remarkable difference of the first hyperpolarizabilities between ? and II chromophores is associated mainly with the electrostatic interaction between terminal groups and the transport electrons in excited states. Moreover, different from the popular viewpoint, the obtained results also show that most of this series of 1D D-B-A molecules are more charge-separated in the ground states than in the excited states. As a whole, this theoretical investigation, to some extent, can be considered as a useful reference in designing the NLO chromophores with large first hyperpolarizabilities.

【基金】 supported by the National Natural Science Foundation of China (20573114);the MOST projects of 200CB720605 and 2006DFA403020
  • 【文献出处】 结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2008年06期
  • 【分类号】O641.1
  • 【下载频次】46
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