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Journal of Structural Chemistry

2008 year, number 5

Quantum-chemical study of germaniumв€’substituent bonds in tricoordinated germanium compounds

N. V. Alekseev, E. A. Chernyshev
Keywords: quantum chemistry, NBO method, AIM method, tricoordinated germanium compounds
Pages: 861-870


The spatial and electronic structures of molecules with three substituents at the germanium atom (tricoordinated germanium) were calculated by the DFT method (Gaussian-98 program package, B3LYP functional, 6-311G(d,p) basis set). The main characteristics of Ge-X bonds in thee molecules were determined by NBO and AIM procedures. It is shown that Ge-X are weak, "intermediate" type bonds. The bond energies were calculated.