Stereoelectronic structure of 1-methyl-3-(trichlorogermyl)propionic acid as found by Ab initio calculations

Calculations of three structures of the 1-methyl-3-(trichlorogermyl)propionic acid molecule and its dimers were performed at the RHF/6-31G(d) level with the full geometry optimization. According to the calculations, in this molecule in a gaseous state the Ge atom is most likely pentacoordinated due to the Ge←O coordination interaction. The dimerization does not diminish, but slightly increases the strength of Ge←O coordination bond. At the formation of the Ge←O bond the electron density on the oxygen atom increases and on the Ge atom decreases. The comparison of the results of calculations with X-ray diffraction data and with the ³⁵Cl NQR spectrum shows that stereoelectronic structure of this compound in the crystalline and gaseous states are quite different.