Molecular and Electronic Structures of Bis(pyridine-2,6-diimine)metal Complexes [ML2](PF6)n(n= 0, 1, 2, 3; M = Mn, Fe, Co, Ni, Cu, Zn)†

2000 ◽  
Vol 39 (13) ◽  
pp. 2936-2947 ◽  
Author(s):  
Bas de Bruin ◽  
Eckhard Bill ◽  
Eberhard Bothe ◽  
Thomas Weyhermüller ◽  
Karl Wieghardt
Keyword(s):  
Metal Complexes ◽  
Electronic Structures

DFT STUDIES ON ELECTRONIC STRUCTURES AND THIRD-ORDER NONLINEAR OPTICAL PROPERTIES OF A SERIES OF Pt–Pt BOND-CONTAINING METAL COMPLEXES

2012 ◽  
Vol 11 (02) ◽  
pp. 403-419 ◽  
Author(s):  
CHUN-GUANG LIU ◽  
XIAO-HUI GUAN ◽  
ZHONG-MIN SU
Keyword(s):  
Metal Complexes ◽  
Electronic Structures ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Thiophene Ring ◽  
Basis Sets ◽  
Third Order ◽  
Strong Electron ◽  
Nlo Response ◽  
Ct Transitions

In this paper, electronic structures and third-order nonlinear optical (NLO) properties of a series of Pt–Pt bond-containing metal complexes have been calculated by using the density functional theory (DFT) combining with the sum-over-states (SOS) method. In order to check the reliability of this method, the electron correlations and basis sets have been compared. Our calculated results show that introduction of electron donor, thiophene ring and lengthing of organic conjugated ligand can enhance third-order NLO responses. The electronic structure analysis shows that the [Pt–Pt(H2P(CH2)PH2)2] fragment displays strong electron-withdrawing character in these systems. Meanwhile, the third-order NLO response of Pt–Pt bond also has been estimated by using TDDFT–SOS method. An enhancement of third-order NLO response has been observed because of the introduction of the Pt–Pt bond. This is mainly due to the intense and low-lying metal-to-ligand charge transfer (MLCT) and intraligand (IL) CT transitions.

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