DFT Studies on Second-order Nonlinear Optical Properties of a Series of Axially Substituted Bis(salicylaldiminato) Zinc(II) Schiff-base Complexes

doi:10.1007/s40242-015-5004-7

Abstract

Abstract:

Coordination of an axial ligand to metal center to enhance the second-order nonlinear optical(NLO) response of a two-dimensional bis(salicylaldiminato) zinc(II) Schiff-base complex is an unprecedented model. The second-order NLO responses of a series of axially substituted bis(salicylaldiminato) zinc(II) Schiff-base complexes were explored according to the finite field(FF) method at CAM-B3LYP/6-31+G(d) level(LANL2DZ basis set for metal atoms). The results show that the second-order NLO properties can be effectively tuned by exchanging the donor and accepter of the axial ligand and extending the length of the conjugated bridge along the axial direction. A system involving the electron acceptor along the appropriate direction has a large three-dimensional second-order NLO response. Meanwhile, time dependent density functional theory(TD-DFT) method was employed to calculate the physical parameters of excited states. The results show that the Y- and Z-polarized transitions of the zinc(II) Schiff-base complex are the first and second excited states, respectively, and have a low-lying excited energy. Although the X-polarized transition has a high excited energy, the large oscillator strength indicates that it will significantly contribute to the second-order NLO response.

Key words: Schiff base, Zinc(II) complex, Nonlinear optical property, Axial ligand, Density functional theory

LIU Chunguang, ZHANG Dingfan, GAO Mingli, LIU Shuang. DFT Studies on Second-order Nonlinear Optical Properties of a Series of Axially Substituted Bis(salicylaldiminato) Zinc(II) Schiff-base Complexes[J]. Chemical Research in Chinese Universities, 2015, 31(4): 597-602.

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