Unimolecular Decomposition Reactions of Propylamine and Protonated Propylamine.

ABSTRACT: A detailed computational study of the decomposition reaction mechanisms of cis-propylamine (cis-PA), trans-propylamine (trans-PA), and the cis-isomer of its protonated form (cis-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. Among six decomposition pathways of trans-PA, the formation of propene and NH₃ is the significant one, kinetically and thermodynamically, with an activation energy barrier of 281 kJ mol^-1. The production of two carbenes is found via two different transition states, where th

SUBMITTER: Almatarneh MH 

PROVIDER: S-EPMC6648381 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature