【摘要】 以密度泛函和含时密度泛函为理论基础,通过Gaussion 03程序,应用密度泛函中的B3LYP方法,在6-31G(d)基组下,对茂铁基三联吡啶钌配合物的电子结构及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、前线分子轨道及电子吸收光谱,二茂铁基三联吡啶钌体系展现出良好的光化学、光物理、电化学、电子转移等方面的性质.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 Ferrocenyl Ru Complexes by using B3LYP method with the6-31G( d) basis set. The study on electronic structures and properties for these complexes were performed by the comparison of bonding characteristic,molecular orbital and electron transfer on geometrical structures which agree well with experimental data for the compounds. Ferrocenyl ruthenium( Ⅱ) terpyridine complexes exhibit unique photophysical,photochemical,electrochemical,electron transfer properties.更多还原