论文部分内容阅读
The structure and electronic properties of 8-hydroxyquinolinato manganese(Ⅲ) complex(MnQ3,Q=8-hydroxyquinolinato) have been studied theoretically by using density functional theory (DFT).The structure was optimized and the calculation results showed that the Manganese ion was coordinated with one nitrogen atom and one oxygen atom of 8-hydroxyquinolinato ligand.The average bond length of Mn-N is 0.2072nm and of Mn-O is 0.1887nm,which were consistent with crystallographic data.In addition,the molecular structure and electronic structural characteristics of the complex have been analyzed.The contribution of Mn(Ⅲ) to the frontier molecular orbits are very high,to HOMO is 26.53% and to LUMO is 68.30%.The electro-absorption spectrum of MnQ3 was calculated by time-dependent density functional theory,the calculated results show that the two strong absorption peaks are at 756.8nm and 532.7nm respectively due to the charge transformation from intra-ligand to manganese(Ⅲ).From bi-molecular system,charge was transported from one complex to the neighbor one.The intermolecular interaction affects the frontier molecular orbital energy and its composition obviously.