Computational study of the unimolecular and bimolecular decomposition mechanisms of propylamine.

A detailed computational study of the dehydrogenation reaction of trans-propylamine (trans-PA) in the gas phase has been performed using density functional method (DFT) and CBS-QB3 calculations. Different mechanistic pathways were studied for the reaction of n-propylamine. Both thermodynamic functions and activation parameters were calculated for all investigated pathways.

Unimolecular Decomposition Reactions of Propylamine and Protonated Propylamine.

A detailed computational study of the decomposition reaction mechanisms of -propylamine (-PA), -propylamine (-PA), and the cis-isomer of its protonated form (-HPA) has been carried out. Fourteen major pathways with their kinetic and thermodynamic parameters are reported. All reported reactions have been located with a concerted transition state, leading to significant products that agree with previous theoretical and experimental studies.