A computational study on the structures and energetics of isobutanol pyrolysis

► The PES for the pyrolysis of isobutanol (2-methylpropanol) has been explored. ► Form of isobutene represents the most preferable reaction. ► Fission of the Cα-Cβ bond is the most favorable simple decomposition pathway. ► The calculated enthalpies of formation are in good agreement with experiment.