高等学校化学学报2011，Vol.32Issue(1)：155-160,6.
含二茂铁双Schiff碱配体及其Ni(Ⅱ)配合物电子光谱和二阶非线性光学性质的密度泛函理论研究
DFT Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Schiff Base Ligands Containing Ferrocene and Their Ni( Ⅱ ) Complexes
摘要
Abstract
The geomertrical structures of Schiff base ligands containing ferrocene and their Ni( Ⅱ ) complexes were optimized with density functional theory(Dll) B3LYP method. On the basis of the stable structures, the electronic spectrum of complexes were calculated by time-dependent density functional theory (TD-DFT)B3LYP method. The polarizability and second-order nonlinear optical(NLO) properties of ligands and complexes were investigated by combining with the finite-field (FF) method. The results show that the a values do not change significantly from ligands to their Ni( Ⅱ ) complexes, but enhanced by increasing the conjugation bridge and adding withdrawing-electron substituent groups. Moreover, compared with ligands, all complexes have a larger second-order NLO coefficients. The βtot values of the double bond bridge Schiff base ligands are much larger than the single bond bridge ones, but the βtot values of the double bond bridge Schiff base complexes are close to the single bond bridge Schiff base complexes. In addition, ferrocenyl groups have different roles in ligands and complexes, acting as an accepter in ligands but a donor in complexes.关键词
schiff碱配体/金属配合物/二阶非线性光学性质/密度泛函理论Key words
Sehiff base ligand/ Metal complex/ Second-order nonlinear optical property/ Density functionaltheory分类
化学化工引用本文复制引用
李孝娟,孙世玲,刘艳,赵海波,刘春光,仇永清..含二茂铁双Schiff碱配体及其Ni(Ⅱ)配合物电子光谱和二阶非线性光学性质的密度泛函理论研究[J].高等学校化学学报,2011,32(1):155-160,6.基金项目
国家自然科学基金(批准号:20873017)资助. （批准号:20873017）
