Theoretical Study on Nonlinear Optical Properties of the Anion-radicals TCNQ- and Their Copper-salts CuTCNQ

被引：0

作者：

Du Xiaofeng ^{[1
]}

Sun Shiling ^{[1
]}

Liu Haibo ^{[1
]}

Sun Xiaona ^{[1
]}

Qiu Yongqing ^{[1
]}

机构：

[1] NE Normal Univ, Inst Funct Mat Chem, Fac Chem, Changchun 130024, Peoples R China

来源：

ACTA CHIMICA SINICA | 2011年 / 69卷 / 12期

关键词：

anion-radical TCNQ(-); CuTCNQ; NLO properties; theoretical computation; DONOR-ACCEPTOR POLYENES; 2ND HYPERPOLARIZABILITIES; DENSITY ANALYSIS; CHARGE-TRANSFER; DERIVATIVES; 2ND-ORDER; POLARIZABILITIES; SUBSTITUENTS; 1ST; DFT;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantum chemistry methods were applied to compute and analyze the nonlinear optical (NLO) properties of the monomers and dimers for anion-radicals TCNQ(-) and their copper-salts. It is found that, the alpha(s) values decrease as a function of the introductive Cu+ into TCNQ(-) and the various positions of Cu+ have different effects on NLO coefficients. The polarizabilities of the dimers are related to their binding energies, the geometrical configurations for dimers influence the second-order NLO coefficients as well. From the frontier molecular orbit composition, the third-order NLO coefficients dependence of the charge transfer degree can be found, the overlapping between two conjugated planes also has a contribution.

引用

页码：1387 / 1392

页数：6

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