Theoretical study on the reaction mechanism of GeHCl3 + CH2CHCOOH → GeCl3CH2CH2COOH

The reaction of GeHCl3 + CH2CHCOOH → GeCl3CH2CH2COOH has been studied systematically by using quantum chemistry methods for the first time. Geometries of reactants, transition states, and products have been optimized respectively at the B3LYP/6-311G++(3df, 3pd) level, and the relativistic effective core potentials of Ge atom are considered using the LANL2DZ basis (ExtraBasis). Vibrational frequencies, IR intensities and relative energies for various stationary points have been determined. The reaction pathways are identified by intrinsic reaction coordinate (IRC) calculations. Theoretical analysis provides conclusive evidence that the process is completed through five pathways of addition reaction of double bond, and the transition states are found to be four-membered ring compounds. Solvent effects are taken into account with the PCM model at the same level. This preliminary study shows that the complex formation is favored by the use of polar solvent.