Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores and New Applications of BLA in Determining Molecular First Hyperpolarizabilities |
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Authors: | LIAO Rong-Bao LIU Cai-Ping SA Rong-Jian LI Fu-Jun HE Jian-Gang WU Ke-Chen |
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Institution: | [1]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China; [2]Graduate School of the Chinese Academy of Sciences, Beijing 100039, China |
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Abstract: | We present a quantum-chemical analysis of the relationship between the bond length alteration (BLA) and the static first hyperpolarizability of a series of one-dimensional (ID)chromophores with donor-bridge-acceptor (D-B-A) structures.The calculated results show that the parameter BLA can be considered as an indicator to evaluate the molecular first hyper-polarizability.Along the direction of molecular ground-state dipole moments, the evolutions of BLA can be classified into three categories: the first is a non-monotonic line, which represents most chromophores; the second is monotonic increasing; and the third, contrarily, is monotonic decreasing.On the whole, the first hyperpolarizabilities of these studied chromophores are the mortotonic functions of BLA along the direction of dipole moments.Therefore, the first hyper-polarizability of these 1D chromophores can be preliminarily evaluated in terms of the deve-lopment of BLA without a rigorous computation.In other words, one can roughly estimate the relative magnitude of the first hyperpolarizability according to the optimized geometry. |
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Keywords: | one-dimensional donor-bridge-aeceptor ehromophores ground-state dipole moment static first hyperpolarizability bond length alteration |
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