含不同二硫醇盐的Pt(Ⅱ)吡啶-三嗪配合物的二阶NLO性质  

Second-Order Nonlinear Optical Properties of Pt(Ⅱ) Pyridine and Triazine Complexes with Different Dithiolate

作　　者：赵岷[1] 李作盛[1] 张元[1] 王璐[1] 

机构地区：[1]渤海大学化学化工学院,辽宁锦州121000

出　　处：《吉林大学学报（理学版）》2011年第2期331-335,共5页Journal of Jilin University:Science Edition

基　　金：国家自然科学基金(批准号:20871022)

摘　　要：采用量子化学DFT B3LYP/LanL2DZ+6-31G*方法,研究不同二硫醇盐的Pt(Ⅱ)吡啶-三嗪配合物的二阶非线性光学(NLO)性质.结果表明:配合物中配位原子间的距离与S C共轭链长度密切相关;在4种配合物中,吡啶和三嗪部分表现出给电子特性,二硫醇盐部分具有吸电子作用;金属Pt(Ⅱ)可作为给电子的共轭桥,4种配合物的偶极矩μ和极化率α成正比.NLO效应研究表明,4种配合物均具有较大的βtot值,可以作为潜在的NLO材料.DFT B3LYP/LanL2DZ＋6-31G＊ method was adopted to investigate the second-order NLO properties of pyridine-triazine Pt（Ⅱ） complexes with different dithiolates.The calculation results show that the bond distance between coordinating atoms is related to the length of S-C conjugate chain.In the four complexes,the pyridine and triazine parts play the electron-donating role.Rather,the dithiolate part shows the ability to pull electrons.Metal Pt serves as a conjugate bridge of electron donor.The dipole moment μ of the complexes vary directly with the polarizability α.The four complexes have big βtot values and would act as the potential NLO materials.

关 键 词：Pt(Ⅱ)配合物 密度泛函理论(DFT) 二阶非线性光学(NLO)性质 

分 类 号：O641[理学—物理化学]