A theoretical investigation of 1-Butanol unimolecular decomposition

Abstract

Electronic structure calculations of the stationary points of the potential energy surface associated to the unimolecular decomposition of 1-butanol have been performed with the aim to characterize the pyrolysis mechanism under combustion conditions. The new results compare well with those of previous work concerning the C-C bond breaking channels and the H2 or H2O elimination channels. The channels leading to H emission have been characterized for the first time. This study will be of support to a new experimental characterization of 1-butanol pyrolysis by means of the flash pyrolysis technique coupled to mass spectrometric detection.