Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (07): 836-839.doi: 10.1016/S1872-1508(06)60036-3

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DFT Study on Second-order Nonlinear Optical Properties of a Series of Three-dimensional Cobalt(II) Metal Complexes

QIU Yong-Qing;LIU Chun-Guang;CHEN Hui;SU Zhong-Min;YANG Guo-Chun;WANG Rong-Shun   

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China
  • Received:2005-12-20 Revised:2006-03-23 Published:2006-06-27
  • Contact: QIU Yong-Qing E-mail:qiuyq466@nenu.edu.cn

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Abstract: To design three-dimensional cobalt(II) metal complexes and Schiff base ligands, the geometry was taken from the starting structures based on the crystallographic data. The density functional theory (DFT) B3LYP/6-31g(d)-FF method was used to calculate the second-order nonlinear optical (NLO) properties of open-shell cobalt(II) metal complexes. The results indicated that when compared with the Schiff base ligands, the second-order NLO properties of the metal complexes do not change obviously, the reason being that the NLO responses of cobalt(II) metal complexes are strongly related to intraligand charge transfer transitions. According to the frontier molecular orbitals, the less contribution of Co2+ in determining the NLO responses of metal complexes arises from the action of the bridging moiety in the charge transfer processes.