Density Functional Theory Studies on (AP) Ge(II) Complex

The geometrical configuration of(AP)Ge(Ⅱ) complex is optimized at B3LYP/6-31+G(d) level based on a density functional theory(DFT) method.The atomic charge distribution is determined through the natural bond orbital(NBO) analyses.Frontier molecular orbits and IR spectrum of the(AP)Ge(Ⅱ) compound are discussed,respectively.In addition,electronic absorption spectrum of the complex is determined via the time-dependent density functional theory(TD-DFT) method.