阴离子自由基TCNQ^-及其铜盐CuTCNQ非线性光学性质的理论研究  

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

作　　者：杜晓凤[1] 孙世玲[1] 刘海波[1] 孙晓娜[1] 仇永清[1] 

机构地区：[1]东北师范大学化学学院功能材料化学研究所,长春130024

出　　处：《化学学报》2011年第12期1387-1392,共6页Acta Chimica Sinica

基　　金：国家自然科学基金(No.20873017);吉林省自然科学基金(No.20101544)资助项目

摘　　要：采用量子化学方法计算分析了阴离子自由基TCNQ-及其铜盐CuTCNQ单体、二聚体的非线性光学(NLO)性质.结果表明,将Cu+引入TCNQ-分子,极化率值减小,Cu+的位置不同对分子NLO系数的贡献不同;二聚体分子的极化率与其结合能相关,同时分子的几何构型影响二阶NLO系数.由前线分子轨道组成得到,电子在前线分子轨道间跃迁产生的电荷转移程度决定分子三阶NLO系数的大小,二聚体分子前线分子轨道在两共轭平面间的相互重叠对分子的三阶NLO系数有一定贡献.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 αs 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 en-ergies,the geometrical configurations for dimers influence the second-order NLO coefficients as well.Fromthe 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.

关 键 词：阴离子自由基TCNQ- CuTCNQ NLO性质 理论计算 

分 类 号：O641.4[理学—物理化学]