The equilibrium structure and gas-phase proton affinity of the silanol anion, SiH 3O −

Abstract

The equilibrium structure and vibrational harmonic frequencies of the silanol anion, SiH 3O −, have been determined from ab initio calculations using the coupled-cluster method, CCSD(T), with basis sets of double- through (partly) quintuple-zeta quality. In conjuction with the results of analogous calculations on silanol, the gas-phase proton affinity of the silanol anion is predicted to be 356.2±2 kcal/mol at 0 K. Correcting this value for thermal energy contributions, the gas-phase acidity of silanol is predicted to be 350.7±2 kcal/mol at 298 K, in good agreement with the experimental data.