Theoretical Studies on the Oligomerization of Silicate Species in Basic Solution.

The possible reaction pathways of silicate species to linear- and ring-structure oligomers up to silicate hexamers in the basic medium have been studied using the density functional theory. The calculations were performed at the ωB97XD/6-31+G(d,p) level, and the integral equation formalism polarizable continuum model was employed to simulate the solvent effects, and it was found that they are appropriate in exploring the reaction mechanism of silicate species condensation. There are two steps in the anionic silicate condensation reactions: the SiO-Si bond formation step and the dehydration step.