巴比妥酸苯胺取代衍生物二阶非线性光学性质和电子光谱的INDO/CI研究  

Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Aniline Substituted Barbituric Acid Derivatives

作　　者：赵亮[1] 苏忠民[1] 阚玉和[1] 朱玉兰[2] 任爱民[3] 封继康[3] 

机构地区：[1]东北师范大学化学系功能材料化学研究所,长春130024 [2]延边大学理工学院化学系,延吉133002 [3]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023

出　　处：《化学学报》2003年第8期1197-1201,共5页Acta Chimica Sinica

基　　金：国家自然科学基金 (No.2 0 1 60 0 2 5);教育部"跨世纪优秀人才培养计划"基金 (教技函 [2 0 0 1 ] 3号 )资助项目

摘　　要：利用量子化学密度泛函理论 (DFT)B3LYP方法 ,在 6 3 1G 基组下对巴比妥酸苯胺取代衍生物体系BA1～BA5进行几何结构优化 .以优化后的构型为基础 ,应用INDO/CI方法进行电子光谱计算 ,并结合实验数据进行了分析 .同时应用完全态求和 (SOS)公式计算二阶非线性光学 (NLO)系数 βμ.设计的系列体系中 βμ 最大值可达到 65 .47× 10 -3 0 esu .进一步探讨了体系的共轭性和烷基取代基链的长度对二者的影响 ,结果表明 ,体系的共轭程度越高 ,烷基取代基的链长度越长 ,体系 βμ值越大 。The structures of substituted aniline barbituric acid derivatives were optimized with DFT/B3LYP method at 6-31G* basis set. Based on the optimized structures, the electronic spectra were obtained by the INDO/CI method and were also compared with experiment values. The second-order nonlinear optical coefficients beta(mu) were calculated according to the sum-over states (SOS) formula. In addition, the influences of length of alkyl chain and conjugation degree of the designed systems on electronic spectra and second-order nonlinear optical coefficients were investigated. The results indicate that the higher the conjugation degree and the longer the alkyl chain, the larger lambda(max) and beta(mu).

关 键 词：巴比妥酸苯胺取代衍生物 二阶非线性光学性质 电子光谱 INDO/CI DFT 自组装 几何构型 

分 类 号：O621[理学—有机化学]