A quantum chemical study of germanium-substituent bonds in substituted germylenes

The spatial and electronic structures of a series of substituted germylene molecules are calculated by DFT and HF methods using the PC GAMESS-Firefly program package. Molecular structures are optimized at the DFT (B3LYP/6-31G(2d,p)) level; wave functions and topological characteristics of the electron density distribution are calculated in the HF/acc-pvtz approximation. By means of NBO and AIM methods, the main characteristics of Ge-X bonds in these molecules are determined. The Ge-X bonds are shown to be the intermediate type bonds. The energies of these bonds are estimated.