A QUANTUM CHEMICAL STUDY OF GERMANIUM- SUBSTITUENT BONDS IN SUBSTITUTED GERMYLENES
N. V. Alekseev1, E. A. Chernyshev2
1 , nalekseev1@rambler.ru 2
Keywords: quantum chemistry, germylenes, AIM method, NBO method
Pages: 7-14
Abstract
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.
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