【摘要】 以密度泛函和含时密度泛函为理论基础,通过Gaussion03程序,应用密度泛函中的B3LYP方法,在6-31G(d)基组下,对[Fe(CH3bipy)(NCS)2]2bpym及其相关配合物的电子结构、光谱性质进行了系统的量子化学理论研究,比较了配合物的几何构型、红外光谱和前线分子轨道。该研究可以对有关铁为中心金属离子的具有较好发光性质的配合物的开发与利用有一定的促进作用。更多还原

【Abstract】 Density functional theory(DFT) and time-dependent density functional theory(TD-DFT) calculation were adopted to quantum chemistry investigation of these complexes using B3LYP method with the 6-31G(d) basis set. The study on electronic structures and properties for these complexes were performed by the comparison of frontier molecular orbitals,bonding characteristic,vibration nature of IR spectra basen on geometrical structures which agree well with experimental data for the compounds. This study is good for development of 2,2-bipyridyl pyrimidine bridge Fe complexes on electronic structures and spectroscopic properties.更多还原