INVESTIGATION OF SILYLMETHANOL UNDERGOING REARRANGEMENT REACTIONS USING DFT

The present study sheds light on the two rearrangement reactions of silylmethanol using the B3LYP hybrid functional at the 6-311++G(d,p) basis set. Two paths, the formation of methoxysilane and methylsilanol from the two isomeric conformers of silylmethanol, are studied. The transition states for the two conformers of silylmethanol and the two paths that are studied in detail are obtained with only one negative frequency. In both paths, a penta-coordinated (Si) transition state with two three-membered rings is obtained. Our calculations of electronic charge density and Laplacian density supported the observations of bond formation as well as dissociation in the two rearrangement reactions. Natural atomic charges obtained after calculations also emphasized the electron density redistribution among the various atoms. The reaction profile along the IRC is calculated for both paths. Energetics of the two rearrangement reactions show that the formation of methylsilanol is more exothermic as compared to that of methoxysilane. The results of our study are in accordance with the previous theoretical calculations of the ab initio method.