DFT/FF study on electronic structure and second-order NLO property of dinuclear gold complex [Au(SeC2B10H11)(PPh3)]2

There is a growing interest in the structures and properties of gold complexes because of their especial chemical bonds. The crystal structure of [Au(SeC2B10H11)(PPh3)]2 has been determined by X-ray diffraction studies recently. The Au(I)...Au(I) interaction, electronic structures of ligands and nonlinear optical(NLO) properties of systems were discussed by means of DFT and finite field methods in this paper. The calculation results indicate that the second order NLO coefficient of [Au(SeC2B10H11)(PPh3)]2 is as high as 10−29 esu, which is superior to common organic conjugated systems.