The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H(2)SO(4)) and Lewis-Brønsted superacid (HF/SbF(5))

The mechanism of the (CH(3))(2)CCH(2)+H(2)O→(CH(3))(3)COH reaction catalyzed by two strong acids (H(2)SO(4) and HSbF(6)) was investigated theoretically using the ab initio MP2 and CCSD(T) methods and the aug-cc-pVDZ/LANL2DZ and aug-cc-pVTZ/LANL2DZ basis sets. The effects of surrounding solvent molecules were approximated by employing the polarized continuum solvation model. The most important findings include the observation that both acids are capable of catalyzing isobutene hydration but the reaction is predicted to proceed faster when the HSbF(6) superacid plays the catalyst role.