Abstract
Comprehensive density functional theory calculations at B3LYP/6-311++G(d, p) level have been undertaken on a new type of organic Bronsted acids based on perchloric and triflic acid in order to design superacids. The deprotonation enthalpy (ΔH acid ) and Gibbs free energy (ΔG acid ) were used to calculate the acidity of the proposed structures. For the acidity comparison, a systematic estimation of aromaticity in the superacids and their anions have been studied using structural (harmonic oscillator model of aromaticity) and magnetic (nucleus-independent chemical shift) criteria. The calculated gas phase ΔH acid for the proposed acids were 319–249 kcal/mol which are less than the most mineral acids. Tautomers of proposed organic acids were also investigated.
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