Gas-phase deprotonation energies of sulfuric acid, perchloric acid, chlorosulfuric acid and fluorosulfuric acid

(Note: The full text of this document is currently only available in the PDF Version )

André H. Otto, Sigurd Schrader, Thomas Steiger and Matthias Schneider


Abstract

Gas-phase deprotonation energies (DEs) of sulfuric acid, perchloric acid, chlorosulfuric acid and fluorosulfuric acid have been calculated by applying the {MP2(fc)/6-311++G(d,p)//6-31+G(d)+ZPVE[6-31+G(d)]} abinitio MO level of calculation. The DEs obtained increase in the following order: H2SO4 > HClO4 > FSO3H > ClSO3H. Combining these results with experimental data and previous density functional theory (DFT) findings, we recommend for the DEs: 308 ± 3 kcal mol−1, 300 ± 3 kcal mol−1, 298 ± 3 kcal mol−1 and 295 ± 3 kcal mol−1, respectively. It is remarkable that chlorosulfuric acid is predicted to be a stronger acid in the gas phase than fluorosulfuric acid, in agreement with DFT and in contrast to previous supposition.


Click here to see how this site uses Cookies. View our privacy policy here.