含苯并五元环方酸衍生物的二阶非线性光学性质的理论研究  

Theoretical Studies of Second-Order Nonlinear Optical Properties of Benzo Five-Membered Heterocyclic Squaraine Derivatives

作　　者：李广学[1] 彭新华[1] 吕春绪[1] 

机构地区：[1]南京理工大学精细化工系

出　　处：《有机化学》2006年第6期839-844,共6页Chinese Journal of Organic Chemistry

基　　金：安徽省教育厅自然科学基金(No.2005KJ117)资助项目.

摘　　要：利用从头算HF/6-31G*方法对用苯并五元环取代的方酸衍生物体系SQ1～SQ15进行几何构型优化和电子结构计算.以优化后的构型为基础,应用ZINDO方法计算电子光谱.同时应用从头算CPHF/6-31G*方法和半经验FF/AM1,FF/PM3,FF/MNDO等有限场方法计算了分子的二阶非线性光学系数βμ.研究几何结构、电子结构和前线分子轨道能与βμ之间的关系,为设计性能优良的有机非线性光学材料提供理论指导,并对这四种计算方法的结果进行了比较.The geometry structures of squaraine derivatives substituted by benzo five-membered ring moiety were optimized and electronic structures were calculated with HF/6-31G^＊ method. Based on the optimized structures, the electronic spectra were obtained by the ZINDO method. The second-order nonlinear optical coefficients βμ, were calculated by ab initio method at CPHF/6-31G^＊ level and finite field method at FF/AM1, FF/PM3, FF/MNDO and FF/MINDO3 levels, respectively. The relationship among geometry structure, electronic structure, frontier MO energy and βμ was discussed in order to offer a theoretical instruction for designing organic nonlinear optical materials with good properties, and a systematic comparison between different calculated methods was carded out.

关 键 词：方酸 苯并五元环 二阶非线性光学系数 CPHF方法 有限场方法 

分 类 号：O621.25[理学—有机化学]