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

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 黄元乔 HUANG Yuan-qiao 1 2 first-author 潘庆才 PAN Qing-cai 1 2 甘雄 GAN Xiong 1 2 段炼 DUAN Lian 1 2 曾广鹏 ZENG Guang-peng 1 2 彭正合 PENG Zheng-he 1 2 武汉大学化学与分子科学学院 武汉大学化学与分子科学学院 College of Chemistry and Molecular Sciences, Wuhan University College of Chemistry and Molecular Sciences, Wuhan University 武汉大学化学与分子科学学院,湖北,武汉,430072 武汉大学化学与分子科学学院,湖北,武汉,430072 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 5 00 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 5 00 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. 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 cobalt（Ⅱ） complex of dithiolate and phenanthroline electronic spectra charge transfer transition ZINDO/S calculation O621.13 国家自然科学基金资助项目（29771025;29701003） 2005-02-01 2021-04-01 2