Citation: SUN Jian, SUN Xiu-Xin, SUN Shi-Ling, QIU Yong-Qing, LI Chuan-Bi. Second-Order Nonlinear Optical Property for Transition Metal Complexes with Bis(imino)pyridine[J]. Acta Physico-Chimica Sinica, ;2011, 27(10): 2297-2302. doi: 10.3866/PKU.WHXB20110938 shu

Second-Order Nonlinear Optical Property for Transition Metal Complexes with Bis(imino)pyridine

1.
1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
2. College of Chemistry, Jilin Normal University, Siping 136000, Jilin Province, P. R. China

Received Date: 14 June 2011
Available Online: 8 August 2011
Fund Project: 国家自然科学基金(20873017) (20873017)吉林省自然科学基金(20101154)资助项目 (20101154)

The geometrical structures, electronic spectra, and second-order nonlinear optical (NLO) properties of eight bis(imino)pyridine complexes were calculated and analyzed using density functional theory (DFT) B3LYP method. The results indicate that both the ancillary ligands and the central metal ions affect the polarizabilities of the complexes slightly and the ancillary ligands also influence the second-order NLO coefficients slightly. With an increase in the number of d-orbital electrons, a slight decrease in second-order NLO coefficients (β) was observed. An increase in the metal ion radius within the same family led to an increase in the β_tot value of these complexes. When the central metal ion acts as an electronic donor, the transition energy relative to the maximal oscillator strength is smaller and its corresponding β_tot value is larger.
- Bis(imino)pyridine metal complex,
- Geometrical structure,
- Second-order nonlinear optical property,
- Electronic spectraum,
- Density functional theory
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