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

作者：Sun Jian; Sun Xiu-Xin; Sun Shi-Ling; Qiu Yong-Qing^*; Li Chuan-Bi

来源：Acta Physico - Chimica Sinica, 2011, 27(10): 2297-2302.

DOI：10.3866/PKU.WHXB20110938

• Bis(imino)pyridine metal complex
• Geometrical structure
• Second-order nonlinear optical property
• Electronic spectraum
• Density functional theory

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 (beta) was observed. An increase in the metal ion radius within the same family led to an increase in the beta(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 beta(tot) value is larger.

• 出版日期2011-10
• 单位东北师范大学; 吉林师范大学