二氰基二硫纶·5-硝基邻菲啰啉铁(Ⅱ)配合物的电子光谱及理论研究  

Electronic absorption spectra and theoretical studies on ferrum(Ⅱ) complex of dithiolate and 5-nitro-phenanthroline

作　　者：甘雄 潘庆才[1] 黄元乔[1] 沈玉芳[1] 李道聪[1] 彭正合[1] 

机构地区：[1]武汉大学化学与分子科学学院

出　　处：《化学试剂》2007年第8期455-458,476,共5页Chemical Reagents

摘　　要：报道了标题配合物在几种介质中的电子吸收光谱和发射光谱,用密度泛函理论DFT-B3LYP方法对其气态分子进行几何优化,研究了电子结构和前线分子轨道组成。在此基础用CIS、TD-DFT和ZINDO方法进行激发态计算,给出了理论光谱。研究发现配合物紫外区的吸收带本质上属于配体的π→π*跃迁,可见区400～500nm存在本质上属于配体mnt2-到配体5-NO2-phen的荷移跃迁。The electronic absorption and emission spectra of the title complex Fe（mnt）（5-NO2-phen） in several solvents were reported in this article. Using the DFT-B3LYP method, the geometry of the compound in the gas state and its electronic structure were studied,and the characteristics of the frontier molecular orbitals were analyzed. The theoretical spectra were given upon calculating their excited state using the CIS, TD-DFT and ZINDO methods. Analytical results showed that the band of Fe（mnt）（5-NO2- phen） in the ultraviolet region arose from π→π^＊transition of ligand and the bands （400 - 500 nm） in the visible region belonged to the charge transfer from ligand mnt^2- to ligand 5-NO2-phen in the observed spectra essentially.

关 键 词：二硫纶和邻菲咯啉铁(Ⅱ)配合物 电子吸收和发射光谱 分子内荷移跃迁 

分 类 号：O641.1[理学—物理化学]