A quantum chemical study of the electronic structure of substituted germocanes

The PRIRODA (riDFT method, BLYP functional, hf.bas basis set) and Gaussian 98 (HF method, 6-311G(d,p) basis set) programs are used to calculate the spatial and electronic structures of a number of molecules of substituted germocanes with a general formula of R,Rs'Ge(XCH(2)CH(2))(2)Y (where X = C, O, S, and Y = N, O, S). With the use of the AIM method the topological characteristics of Ge-Y donation bonds are calculated in these molecules. An analysis of the obtained data shows that up to the values of Ge-Y interatomic distances of similar to 2.7 these bonds can be considered as the intermediate type bonds. At Ge-Y distances of similar to 3.0 these bonds become ionic, therefore the Coulomb interaction between oppositely charged Ge and Y atoms mainly contributes to Ge-Y bonding.