高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (10): 1876.

• 论文 • 上一篇    下一篇

二维电荷转移型水杨醛缩乙二胺类双席夫碱及其Zn(Ⅱ)配合物的电子光谱及非线性光学性质的DFT理论研究

颜力楷1, 苏忠民1, 阚玉和1, 仇永清1, 朱东霞1,2, 王悦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. 吉林大学理论化学研究所, 教育部超分子结构与材料重点实验室, 长春 130023
  • 收稿日期:2002-12-25 出版日期:2003-10-24 发布日期:2003-10-24
  • 通讯作者: 苏忠民(1960年出生),男,博士,教授,博士生导师,从事量子化学和功能材料的研究.E-mail:zmsu@nenu.edu.cn E-mail:zmsu@nenu.edu.cn
  • 基金资助:

    教育部“跨世纪优秀人才计划”基金(批准号:教技函[2001]3)资助

DFT Theoretical Studies on Electronic Spectrum and Nonlinear Optical Properties of Two-dimension Charge Transfer Bis(salicylaldiminato) Schiff Base Zn(Ⅱ) Complexes

YAN Li-Kai1, SU Zhong-Min1, KAN Yu-He1, QIU Yong-Qing1, ZHU Dong-Xia1,2, WANG Yue2   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast NormaLUniversity, Changchun 130024, China;
    2. Institute of Theroretical Chemistry, Key Laboratory for Supramolecular Structure and Materials of Education Ministry, Jilin University, Changchun 130023, China
  • Received:2002-12-25 Online:2003-10-24 Published:2003-10-24

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被引次数

20

摘要： 用密度泛函理论(DFT)B3LYP方法,在6-31G(d)基组水平上优化水杨醛缩乙二胺类双席夫碱化合物及其Zn()配合物的几何结构.在稳定构型基础上,引入外电场,运用有限场(FF)方法,计算标题化合物体系的非线性光学(NLO)系数,并与其独立的对称分子片结构进行比较.同时用含时密度泛函理论(TD-DFT)计算各体系的电子光谱.结果表明,两个单席夫碱分子片结合为双席夫碱时,二阶及三阶NLO系数明显增大,且γ比β显著.双键桥连Zn配合物1a的β,γ值均小于相应配体,而单键桥连Zn配合物2a的β和γ值大于相应配体,说明金属Zn在完全共轭和局域共轭体系中所起的作用不同.

关键词: 水杨醛缩乙二胺双席夫碱, 非线性光学性质, 含时密度泛函理论, B3LYP/FF方法

Abstract: The geometrical structure of bis(salicylaldiminato) Schiff base compounds and its Zn(Ⅱ) complexes were optimized by using DFT(B3LYP) method at the level of 6-31G(d) basis set.On the basis of it, the NLO coffecients of these systems were calculated by means of finite field(FF) method by introducing external an electronic filed.At the same time, the electronic spectrum of these systems was investigated by TD-DFT method.The results show that the interaction which results from two molecular fragments could obviously increase the values of β and γ. The NLO coefficients of 1a were smaller than its related ligand, but the values of β and γ of complex 2a were higher than its related ligand.It is indicated that Zn(Ⅱ) has a different influence on the completive and local conjugated systems.

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