A Computational Study of the Proton-Transfer Chemistry of the Silaformyl Anion

Jon A. Rusho, Mark S. Gordon,* Niels H. Damrauer, and Robert Damrauer*

Contribution from the Chemistry Department, Iowa State University, Ames, Iowa 50011-3111, and Chemistry Department, University of Colorado at Denver, Denver, Colorado 80217-3364

Abstract:

Proton-transfer reactions involving the silaformyl anion, HSiO-, and its conjugate acids, HSiOH and H2SiO, have been investigated with ab initio methods. Calculations through fourth-order perturbation theory suggest possible routes for proton transfer. Accurate estimates for the acidity of H2SiO and HSiOH are presented and discussed in light of earlier experimental estimates.