Structure of 3,3'-Bis-(tribromogermyl)propionic Acid According to the Results of ab initio Calculations

摘要

The nonempirical quantum-chemical calculations of the molecule of 3,3-bis-(tribromogermyl)-propionic acid by RHF/6-31G(d) and MP2/6-31G(d) methods were performed with full optimization of its geometry. The results of calculations by the two methods do not differ fundamentally. The calculations showed that two forms of this molecule are stable: one containing two tetrahedrally coordinated Ge atom and another with one tetrahedrally coordinated and one pentacoordinated Ge atom. The first form is typical of the crystalline state of the matter, the second is the most energy-effective for the gas. At the intramolecular interaction between the carbonyl oxygen atom and the Ge atom in the second form leading to its pentacoordination the corresponding Ge-Br bonds are polarized in such a way that the negative charges on the Br atoms and a positive charge on the Ge increase. No transfer of electron density from the oxygen to the germanium was revealed.