二氰基二硫纶·5-硝基邻菲咯啉合钴(Ⅱ)的电子光谱及理论研究  

Electronic Absorption Spectra and Theoretical Studies on Cobalt (Ⅱ) Complex of Dithiolate and 5-Nitro-Phenanthroline

作　　者：黄元乔[1] 潘庆才[1] 甘雄 段炼[1] 曾广鹏[1] 彭正合[1] 

机构地区：[1]武汉大学化学与分子科学学院,湖北武汉430072

出　　处：《武汉大学学报（理学版）》2005年第2期135-139,共5页Journal of Wuhan University:Natural Science Edition

基　　金：国家自然科学基金资助项目(29771025;29701003)

摘　　要：报道了配合物Co(mnt)(5 NO2 phen) 在几种溶剂中的电子光谱,用RHF SCF MO理论的PM3方法进行了几何构型优化,研究了配合物基态和激发态的电子结构.由ZINDO/S方法的组态相互作用(CI)计算给出了理论光谱,计算结果与实测谱吻合较好.研究发现配合物紫外区的吸收带本质上属于配体的πb→π* 跃迁,可见光区400~500 nm存在本质上属于配体5 NO2 phen到配体mnt2-的荷移跃迁.The electronic spectra of title complex Co(mnt)(5-NO_2-phen) in several solvents were reported in this article. The ground and exciting states of electronic structure were studied by geometry optimization calculations of PM3 method in RHF-SCF-MO theory. The theory spectra were given by the CI calculations of ZINDO/S method. Calculation spectra are fitted in the gross to the observed spectra. Analysis results showed that the bands of CoLL′ in the ultraviolet region arose from π~b→π~* transition of ligand and the bands (400~500 nm) in the visible region belonged to the charge transfer from ligand 5-NO_2-phen to ligand mnt^(2-) in the observed spectra essentially.

关 键 词：二硫纶和邻菲咯啉钴(Ⅱ)配合物 电子光谱 荷移跃迁 ZINDO/S计算 

分 类 号：O641.1[理学—物理化学]