Abstract
Abstract Density functional theory (DFT) calculations at B3LYP/6-311++G(d,p) level have been carried out on organic fluorosulfuric acids, in order to examine their acidities in gas-phase. Strong acidity effect is predicted for a novel series of fluorosulfuric acids in which an oxygen is substituted by an 1,3-cyclohexanedione or 1,3-cyclopentadiene group. The acidity of these acids without any electron withdrawing groups on the ring, was more than fluorosulfuric acid. It is shown that substitution of hydrogen with electron withdrawing groups such as CN, F, and C O on the ring increases the acidity to superacidic values, 216–306 kcal/mol. Substitution of CN groups enhanced the acidity to 216.0 kcal/mol. Some prototropic tautomers of proposed fluorosulfuric acids are also investigated by DFT calculations.
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