【摘要】 报道了标题配合物Co(mnt)(dmbpy)在几种介质中的电子吸收光谱,用从头算ab inititoHF方法和密度泛函理论DFT方法研究其气态分子几何构型、电子结构和前线分子轨道。在此基础用CIS、TD-DFT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400~500 nm存在本质上属于配体mnt2-到dmbpy的荷移跃迁(LL′CT)。更多还原

【Abstract】 The electronic absorption and emission spectra of the title complexes Co（mnt）dmbpy)were investigated.Using ab initito HF and B3LYP method,the geometry of compound in gas state and its electronic structure were studied,and the characteristics of the frontier molecular orbitals were analyzed.Time dependent density functional theory（TD-DFT） B3LYP and CIS were employed to investigate the electronic spectroscopic properties of Co（mnt）（dmbpy）.Those bands in visible region are characteristic of the intra-molecular charge-transfer transitions（LL′CT） from mnt^2- to dmbpy ligand,while tose bands in ultraviolet region arise from intra-ligand π→π^*.更多还原