吡啶二亚胺过渡金属配合物的二阶非线性光学性质  

Second-Order Nonlinear Optical Property for Transition Metal Complexes with Bis(imino)pyridine

作　　者：孙建[1,2] 孙秀欣[1] 孙世玲[1] 仇永清[1] 李传碧[2] 

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 [2]吉林师范大学化学学院,吉林四平136000

出　　处：《物理化学学报》2011年第10期2297-2302,共6页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(20873017);吉林省自然科学基金(20101154)资助项目~~

摘　　要：采用密度泛函理论(DFT)B3LYP方法,对8个吡啶二亚胺配合物的几何结构、电子光谱和二阶非线性光学(NLO)性质进行了计算和分析.结果表明,配合物的极化率受副配体和中心金属离子的影响不大,副配体对配合物二阶NLO系数的影响也不明显.随金属离子d电子数的增加,配合物二阶NLO系数(β)有所减小,同一族金属离子随半径增大,其配合物相应的β_(tot)值增加.配合物中的金属离子起到供电子作用时,配合物最大振子强度下的跃迁能较小,其相应的β_(tot)值较大.The geometrical structures, electronic spectra, and second-order nonlinear optical （NLO） properties of eight bis（imino）pyridine complexes were calculated and analyzed using density functional theory （DFT） B3LYP method. The results indicate that both the ancillary tigands and the central metal ions affect the polarizabilities of the complexes slightly and the ancillary ligands also influence the second-order NLO coefficients slightly. With an increase in the number of d-orbital electrons, a slight decrease in second-order NLO coefficients （β） was observed. An increase in the metal ion radius within the same family led to an increase in the βtot value of these complexes. When the central metal ion acts as an electronic donor, the transition energy relative to the maximal oscillator strength is smaller and its corresponding βtot value is larger.

关 键 词：吡啶二亚胺金属配合物 几何结构 二阶非线性光学性质 电子光谱 密度泛函理论 

分 类 号：O626.32[理学—有机化学]