Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (07): 1661-1665.doi: 10.3866/PKU.WHXB20110722

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Electronic Structures and Second-Order Nonlinear Optical Properties of a Series of Pt―Pt Bond-Containing Metal Complexes

LIU Chun-Guang   

  1. College of Chemical Engineering, Northeast Dianli University, Jilin 132012, Jilin Province, P. R. China; Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China
  • Received:2011-03-28 Revised:2011-05-13 Published:2011-06-28
  • Contact: LIU Chun-Guang E-mail:liucg407@163.com
  • Supported by:

    The project was supported by the Natural Science Foundation of Jilin Province, China (20101544).

Abstract:

The electronic structures and second-order nonlinear optical (NLO) properties of a series of Pt―Pt bond-containing metal complexes were calculated using density factional theory (DFT) combined with the finite field (FF) method. The results show that the replacement of a conjugated ligand does not substantially affect the Pt―Pt bond. Additionally, the strength of charge transfer (CT) from the ligand to the metal group increases as the length of the conjugated ligand becomes longer. The first-order hyperpolarizabilities of these metal complexes increase as the length of the conjugated ligand becomes longer but this is not sensitive to the change in charge of these metal complexes. Complex IId containing a relevant long π-conjugated ligand possesses the largest first-order hyperpolarizability according to our DFT-FF calculations. Time-dependent (TD)-DFT calculations show that the π→π* intraligand mixing metal to ligand charge transfer transitions directly contribute to the second-order NLO response of the Pt―Pt bond-containing metal complex IId.

Key words: Density functional theory, Metal complex, Nonlinear optical property, Electronic structure, Finite field method

MSC2000: 

  • O641