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Issue 22, 1997
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Gas-phase deprotonation energies of sulfuric acid, perchloric acid, chlorosulfuric acid and fluorosulfuric acid

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.

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Article type: Paper
DOI: 10.1039/A704507G
J. Chem. Soc., Faraday Trans., 1997,93, 3927-3930

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

    A. H. Otto, S. Schrader, T. Steiger and M. Schneider, J. Chem. Soc., Faraday Trans., 1997, 93, 3927
    DOI: 10.1039/A704507G

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