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

Jon A. Rusho, Iowa State University
Mark S. Gordon, Iowa State University
Niels H. Damrauer, University of Colorado Denver
Robert Damrauer, University of Colorado Denver

Reprinted (adapted) with permission from Journal of the American Chemical Society 120 (1998): 2124, doi:10.1021/ja9722077. Copyright 1998 American Chemical Society.


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.