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Superhalogens as Building Blocks of a New Series of Superacids

Abstract

Strong superacids, such as HSbF6, typically consist of Brønsted/Lewis acid components (e.g., HF/SbF5). Using MP2/6-311++G(d,p) calculations, we propose a new series of superacids by protonation of BnH3n+1ˉ superhalogen anions. The resulting BnH3n+2 species behave as superacids for n ≥ 2, due to their smaller free energy of deprotonation (ΔGdep = 292.7-258.8 kcal/mol) than that of H2SO4 (ΔGdep = 302.2 kcal/mol). These BnH3n+2 superacids do not require Brønsted/Lewis acid components, whose gas phase acidity is governed by the vertical detachment energy (VDE) of BnH3n+1ˉ superhalogens. Larger VDEs of BnH3n+1ˉ allow BnH3n+2 species to easily release H+, increasing their acidic strengths. We have also investigated other superhalogens such as HSO4ˉ, BO2ˉ and ClO4ˉ and noticed that their VDEs follow the same order as that of the gas phase acidities of their protonated species, namely HClO4 > H2SO4 > HBO2.

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Publication details

The article was received on 11 Jan 2017, accepted on 11 May 2017 and first published on 12 May 2017


Article type: Paper
DOI: 10.1039/C7NJ00129K
Citation: New J. Chem., 2017, Accepted Manuscript
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    Superhalogens as Building Blocks of a New Series of Superacids

    A. K. Srivastava, A. Kumar and N. Misra, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ00129K

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