DFT study on second-order nonlinear optical properties of Pt (Ⅱ) complexes with different chromophores

被引：0
|
作者：
LIU XiaoDong
机构：
来源：
Science China Chemistry | 2009年 / 52卷 / 02期
关键词：
Pt(Ⅱ) complex; DFT; chromophore; second-order NLO property;
D O I：
暂无
中图分类号：
O641.1 [化学键理论];
学科分类号：
070304 ; 081704 ;
摘要：
DFT B3LYP/LANL2DZ method was employed to calculate electron properties and the second-order nonlinear optical(NLO) respond of platinum(Ⅱ) complexes which have been synthesized by Weinstein group.4,7-diphenyl-1,10-phenanthroline shows the ability to push electron in these complexes.Metal Pt plays a balancing charge role.Comparing complex 1b-6b with complex a,the βvec value of complex 1b-5b is larger than one of complex a,while the βvec value of complex 6b is smaller than one of com-plex a.In these seven complexes,the βvec values of complexes increase with decreasing of the energy difference between HOMO and LUMO.Moreover,the electron transfers from deeper layer occupied orbitals to empty orbitals have a distinct contribution to second-order NLO coefficient.
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页码：144 / 152
页数：9
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