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

Abstract:

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〖CDS1〗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 β_tot values and would act as the potential NLO materials.

Key words: Pt(Ⅱ) complex, density functional theory(DFT), secondorder nonlinear optical (NLO) property