Electronic Structures and Second-order Nonlinear Optical Properties of Zinc(Ⅱ) Complexes with Bis(salicylaldiminatio) Schiff Bases and Pyridine Ligands

Chem. J. Chinese Universities

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Electronic Structures and Second-order Nonlinear Optical Properties of Zinc(Ⅱ) Complexes with Bis(salicylaldiminatio) Schiff Bases and Pyridine Ligands

SU Tan¹, ZHU Dong-Xia^1,2, QIU Yong-Qing²*, CHEN Hui², WANG Yue^1,2

1. Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130021, China;
2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China

Received:2006-08-16 Revised:1900-01-01 Online:2007-07-10 Published:2007-07-10
Contact: QIU Yong-Qing

Abstract

Abstract: Based on the crystal structure measured experimentally, the density functional theory(DFT) B3LYP method was employed to calculate the electronic structures of four zinc(Ⅱ) complexes with double schiff bases ligands containing salicylaldehyde with aniline and pyridine ligands at 6-31G(d) level. Moreover, the finite field(FF) method was combined to investigate second-order nonlinear optical coefficient. The results indicate that the double schiff bases ligands have a lower conjugation degree. And the introduction of tert-butyl to Schiff bases and the bridge connecting the double Schiff bases ligands affect the complex structures slightly. Meanwhile, the coordinate bonds, atomic charge distributions, energy levels of frontal molecule orbital and the other properties of the four complexes have similar trends. However, the introduction of tert-butyl changed compositions of the frontal molecule orbital of complexes, which enforced the polarity of Zn—O coordinate bonds. As a result, the linear and second-order nonlinear optical(NLO) coefficients are increased. However, the bridge connecting the double Schiff bases ligands have less influence to the second-order NLO properties.

Key words: Zinc(Ⅱ) complex, Bis(salicylaldiminatio) Schiff bases, Second-order NLO coefficient, Density functional theory, Finite field method

CLC Number:

O641

TrendMD:

SU Tan¹, ZHU Dong-Xia^1,2, QIU Yong-Qing²*, CHEN Hui², WANG Yue^1,2. Electronic Structures and Second-order Nonlinear Optical Properties of Zinc(Ⅱ) Complexes with Bis(salicylaldiminatio) Schiff Bases and Pyridine Ligands[J]. Chem. J. Chinese Universities, doi: .

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Electronic Structures and Second-order Nonlinear Optical Properties of Zinc(Ⅱ) Complexes with Bis(salicylaldiminatio) Schiff Bases and Pyridine Ligands

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