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DOI: 10.1021/JA0000753

Gas-Phase Acidities Of Some Neutral Brønsted Superacids: A DFT And Ab Initio Study

I. Koppel, P. Burk, I. Koppel, I. Leito, and Takaaki Sonoda, M. Mishima
Published 2000 · Chemistry

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For the first time G2 or G2(MP2) calculations or both have been performed to calculate the acidity and deprotonation enthalpy of classical strong mineral acids HClO4, CF3SO3H, FSO3H, H2SO4, HBF4, HPO3, and HNO3. Also, the intrinsic acidities and gas-phase deprotonation enthalpies for 39 neutral strong or superstrong Bronsted acids, Bronsted−Lewis conjugate acids, and some compounds modeling the acidic clusters of zeolites were calculated using the DFT B3LYP 6-311+G** approach. DFT B3LYP method at 6-31+G* basis was used for the calculation of the intrinsic Bronsted acidities of the conjugate acids of the carborane anion CB11H12- and its mono-, hexa-, and dodecafluorinated analogues. G2 and G2(MP2) theories describe the acidities of different compounds better than DFT B3LYP//6-311+G**. However, the DFT results could also be used for the estimation of the acidity of compounds which are out of reach of G2 or G2(MP2) theory. The estimated ΔGacid values obtained this way can be used as the substitutes for the u...



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