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 pyrolysismechanismundercombustionconditions.Thenewresultscompare 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 pyrolysisbymeansofthe flashpyrolysis technique coupledtomass spectrometric detection.
A Theoretical Investigation of 1-Butanol Unimolecular Decomposition
PACIFICI, Leonardo;FAGINAS LAGO, Maria Noelia;LOMBARDI, Andrea;BALUCANI, Nadia;FALCINELLI, Stefano;ROSI, Marzio
2015
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 pyrolysismechanismundercombustionconditions.Thenewresultscompare 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 pyrolysisbymeansofthe flashpyrolysis technique coupledtomass spectrometric detection.File in questo prodotto:
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