原子与分子物理学报Issue(1)：7-14,8.DOI:10.3969/j.issn.1000-0364.2015.01.002
不对称双席夫碱过渡金属配合物的电子光谱和非线性光学性质的理论研究
Theoretical investigation on the UV-Vis spectra and nonlinear optical properties of asymmetric bis-Schiff bases and their complexes
摘要
Abstract
The structures, nonlinear optical properties and excitation states of complexes of a double Schiff base and its metal derivatives metals Co, Ni and Cu complexes are studied with DFT M05 method. The results show that the triplet state of Co complexes, the doublet state of Ni complexes and the singlet state of Cu complexes are the best stable structures. Nonlinear optical properties of these complexes obtained by calculating the optimal sta-ble structure show that among the three-types of metal complexes, Cu complexes have the higher rate of first and second order hyperpolarizations. The analysis shows that the introduction of the methoxyl to the benzene will decrease its electronic transition species, resulting in the hyperpolarization rate down and the nonlinear optical properties weakened.关键词
不对称双席夫碱配合物/电子光谱/非线性光学性质/密度泛函理论Key words
Asymmetric Bis-Schiff bases complexes/UV-Vis spectra/Nonlinear optical properties/Density functional theory引用本文复制引用
呼和满都拉..不对称双席夫碱过渡金属配合物的电子光谱和非线性光学性质的理论研究[J].原子与分子物理学报,2015,(1):7-14,8.基金项目
内蒙古自治区高等学校研究项目(NJZY11287, NJZY12248, NJZY13281) （NJZY11287, NJZY12248, NJZY13281）
内蒙古自治区高等教育科学“十二五”规划课题项目(NGJGH2013048) （NGJGH2013048）
