Synthesis, structure, and theoretical investigations of charge-transfer, optical and bonding properties on a ”VF6”3-anion compound
A green V(Ⅲ) compound, imidazolium hexafluorovanadium(Ⅲ), ”C3H5N2)”3”VF6” (1),has been prepared and characterized.The geometric structure and electronic structure, together with charge-transfer, optical and bonding properties thoroughly investigated by X-ray crystallography,density functional theory level (DFT) and time-dependent density functional theory level (TDDFT) calculations.The low-energy charge-transfer bands responsible for its green color may be theoretically assigned to F(2p)→V(4p) ligand-to-metal charge transfer transition (LMCT) in nature.While the ligand-field charge-transfer bands (d→d bands) occur at a lower energy region, which is too weak and will be obscured by these quite intense LMCT bands in the optical spectrum.The partial density of states (PDOS) analysis clearly shows that the nature of metal-ligand interactions in ”VF6”3-is mainly ionic.
X-ray structure Vanadium(Ⅲ) complex Density functional theory LMCT
童义平
惠州学院化工系,惠州516007
国内会议
江西吉安
英文
174-175
2013-04-21（万方平台首次上网日期，不代表论文的发表时间）