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Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores
【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 Mller-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 Mller-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.
【Key words】 one-dimensional donor-bridge-acceptor chromophores; ground-state dipole moment; static first hyperpolarizability; electrostatic interaction;
- 【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