DFT Theoretical Studies on Electronic Spectrum and Nonlinear Optical Properties of Two-dimension Charge Transfer Bis(salicylaldiminato) Schiff Base Zn(Ⅱ) Complexes

Chem. J. Chinese Universities ›› 2003, Vol. 24 ›› Issue (10): 1876.

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DFT Theoretical Studies on Electronic Spectrum and Nonlinear Optical Properties of Two-dimension Charge Transfer Bis(salicylaldiminato) Schiff Base Zn(Ⅱ) Complexes

YAN Li-Kai¹, SU Zhong-Min¹, KAN Yu-He¹, QIU Yong-Qing¹, ZHU Dong-Xia^1,2, WANG Yue²

1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast NormaLUniversity, Changchun 130024, China;
2. Institute of Theroretical Chemistry, Key Laboratory for Supramolecular Structure and Materials of Education Ministry, Jilin University, Changchun 130023, China

Received:2002-12-25 Online:2003-10-24 Published:2003-10-24

Abstract

Abstract: The geometrical structure of bis(salicylaldiminato) Schiff base compounds and its Zn(Ⅱ) complexes were optimized by using DFT(B₃LYP) method at the level of 6-31G(d) basis set.On the basis of it, the NLO coffecients of these systems were calculated by means of finite field(FF) method by introducing external an electronic filed.At the same time, the electronic spectrum of these systems was investigated by TD-DFT method.The results show that the interaction which results from two molecular fragments could obviously increase the values of β and γ. The NLO coefficients of 1a were smaller than its related ligand, but the values of β and γ of complex 2a were higher than its related ligand.It is indicated that Zn(Ⅱ) has a different influence on the completive and local conjugated systems.

CLC Number:

O641

TrendMD:

YAN Li-Kai, SU Zhong-Min, KAN Yu-He, QIU Yong-Qing, ZHU Dong-Xia, WANG Yue . DFT Theoretical Studies on Electronic Spectrum and Nonlinear Optical Properties of Two-dimension Charge Transfer Bis(salicylaldiminato) Schiff Base Zn(Ⅱ) Complexes[J]. Chem. J. Chinese Universities, 2003, 24(10): 1876.

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DFT Theoretical Studies on Electronic Spectrum and Nonlinear Optical Properties of Two-dimension Charge Transfer Bis(salicylaldiminato) Schiff Base Zn(Ⅱ) Complexes

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