Ab initio calculations of 3-trichlorogermyl propionamide pentacoordinated germanium atom

The results of ab initio calculations at the RHF/6-31G(d) level of 3- trich lorogermyl propionamide with total optimization of its trigonal bipyramidal structure, with its experimental geometry, as well as with different fixed Ge...O distances and optimization of the others structural parameters in t his molecule are presented. The results of total optimization of the molecu lar geometry conform to the experimental data, except for the Ge...O distan ce. The Cl-35 NQR parameters for this molecule were evaluated using the res ults of ab initio calculations. The calculated electron distribution of the equatorial Cl atoms conforms to the experimental NQR data qualitatively an d quantitatively, whereas that for the axial Cl atom - only qualitatively. The hypervalence three-center bond, including the three atoms of the molecu lar axial fragment is not revealed by the MO analysis.