平面四方金属苯配合物的二阶超极化率的量子化学计算.pdfVIP

2006 64 Vol. 64, 2006 19 , ACTA CHIMICA SINICA No. 19, · · * ( 610066) [XM(PEt ) -C H -A] (M Pd, Pt; X Br, I; A NO , CHO), 3 2 6 4 2 . . MP2/Lanl2DZ . Lanl2DZ . HF (MP2 ), A , X , . ; ; ; Quantum Chemistry Calculations of the Second Hyperpolarizabilities of Square-planar Metal Aromatics DING, Fu-Jiang* ZHAO, Ke-Qing (Department of Chemistry, Sichuan Normal University, Chengdu 610066) Abstract Some square-planar metal benzene derivative [XM(PEt ) -C H -A] (M Pd, Pt; X Br, I; A 3 2 6 4 NO2, CHO) were reported to possess rather large second hyperpolarizabilities. The series of compounds have been studied by using ab initio method. An extending Lanl2DZ basis set was used in calculations. Ac- cording to our RHF/extending-Lanl2DZ calculations, the trans influence of X is evident with the iodo ligand better than bromo ligand for γ. The importance of benzene acceptor (A) is also evident, γ values were found to be increased with increase of acceptor strength, giving the higher values for the nitro derivatives. Keywords metal complex; second hyperpolarizability; basis set; ab initio , Taylor , : , 1 1 . (0) (0) E E µ F α F F β F F F i i 2 ij i j 6 ijk i j k 1 [1