The several steps of the dehydrogenation reactions of ethane, propane and isobutane were studied by theoretical methods. Molecular dynamics simulation techniques have been used to study diffusion of the alkanes through the zeolite HZMS-5 framework. Adsorption energies were computed by the methods of molecular mechanics, molecular dynamics and Monte-Carlo. Molecular dynamics was also used to determine the preferred adsorption sites of the alkanes in silicalite and HZMS-5. The mechanism of the chemical reactions at the zeolite's acid site was investigated at the DFT(B3LYP) level of calculation using 6-31G ** and 6-311G ** basis sets, and 3 and 5 T cluster models to represent the zeolite. GIAO/B3LYP calculations were performed on the 3 and 5 T alkyalkoxides and the results were compared with experimental 13 C NMR data.

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