物理化学学报 >> 2011, Vol. 27 >> Issue (10): 2297-2302.doi: 10.3866/PKU.WHXB20110938

理论与计算化学 上一篇    下一篇

吡啶二亚胺过渡金属配合物的二阶非线性光学性质

孙建1,2, 孙秀欣1, 孙世玲1, 仇永清1, 李传碧2   

  1. 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
  • 收稿日期:2011-06-14 修回日期:2011-07-13 发布日期:2011-09-27
  • 通讯作者: 仇永清, 李传碧 E-mail:qiuyq466@nenu.edu.cn; ifmc@nenu.edu.cn
  • 基金资助:

    国家自然科学基金(20873017)和吉林省自然科学基金(20101154)资助项目

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

SUN Jian1,2, SUN Xiu-Xin1, SUN Shi-Ling1, QIU Yong-Qing1, LI Chuan-Bi2   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
    2. College of Chemistry, Jilin Normal University, Siping 136000, Jilin Province, P. R. China
  • Received:2011-06-14 Revised:2011-07-13 Published:2011-09-27
  • Contact: QIU Yong-Qing, LI Chuan-Bi E-mail:qiuyq466@nenu.edu.cn; ifmc@nenu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20873017) and Natural Science Foundation of Jilin Province, China (20101154).

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βtot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βtot值较大.

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

Abstract: 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 ligands 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.

Key words: Bis(imino)pyridine metal complex, Geometrical structure, Second-order nonlinear optical property, Electronic spectraum, Density functional theory

MSC2000: 

  • O641