DFT Studies on Electronic Spectra and Second\|order Nonlinear Optical Properties of Schiff Base Ligands Containing Ferrocene and Their Ni(Ⅱ) Complexes

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (1): 155.

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DFT Studies on Electronic Spectra and Second\|order Nonlinear Optical Properties of Schiff Base Ligands Containing Ferrocene and Their Ni(Ⅱ) Complexes

LI Xiao-Juan, SUN Shi-Ling, LIU Yan, ZHAO Hai-Bo, LIU Chun-Guang, QIU Yong-Qing*

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China

Received:2010-08-24 Revised:2010-09-28 Online:2011-01-10 Published:2010-12-11
Contact: QIU Yong-Qing E-mail:qiuyq466@nenu.edu.cn
Supported by:
国家自然科学基金(批准号: 20873017)资助.

Abstract

Abstract: The geomertrical structures of Schiff base ligands containing ferrocene and their Ni(II) complexes were optimized by using density functional theory(DFT) B3LYP method. On the basis of the stable structures, the electronic spectrum of complexes were calculated by TD-B3LYP method. The polarizability and second-order nonlinear optical (NLO) properties of ligands and complexes were investigated by combining with the finite-field (FF) method. The results show that the values do not change significantly from ligands to their Ni(II) complexes, but enhanced by increasing the conjugation bridge and adding withdrawing-electron substituent groups. Moreover, compared with ligands, all complexes have a larger second-order NLO coefficients. The values of the double bond bridge Schiff base ligands are much larger than the single bond bridge ones, but the values of the double bond bridge Schiff base complexes are close to the single bond bridge Schiff base complexes. In addition, ferrocenyl groups have different roles in ligands and complexes, acting as an accepter in ligands but a donor in complexes.

Key words: Schiff base ligand, Metal complexes, Second-order NLO properties, DFT

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LI Xiao-Juan, SUN Shi-Ling, LIU Yan, ZHAO Hai-Bo, LIU Chun-Guang, QIU Yong-Qing*. DFT Studies on Electronic Spectra and Second\|order Nonlinear Optical Properties of Schiff Base Ligands Containing Ferrocene and Their Ni(Ⅱ) Complexes[J]. Chem. J. Chinese Universities, 2011, 32(1): 155.

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DFT Studies on Electronic Spectra and Second\|order Nonlinear Optical Properties of Schiff Base Ligands Containing Ferrocene and Their Ni(Ⅱ) Complexes

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