Quantumchemical study of the isobutane cracking on zeolites Original Research Article

The ab initio quantumchemical investigation of the elementary steps of the catalytic isobutane cracking is presented. A reasonable agreement between experimental and theoretical activation energies is found. The obtained results demonstrate that the adsorbed carbenium and carbonium ions represent not the really existing reaction intermediates, but the high-energy transition states of the corresponding elementary reactions. This results in much higher activation energies than for the similar reactions in homogeneous super-acid solutions.