Unimolecular Decomposition Reactions of Propylamine and Protonated Propylamine

Mansour H. Almatarneh, Ismael A. Elayan, Mazen Al-Sulaibi, Ahmad Al Khawaldeh, Sedeeqa O.W. Saber, Mahmood Al-Qaralleh, Mohammednoor Altarawneh

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

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 NH 3 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 the reactions are thermodynamically controlled and reversible. Furthermore, five decomposition pathways of cis-PA have been considered where the formation of ethene, methylimine, and H 2 is the most plausible one with an activation energy barrier of 334 kJ mol -1 . The results show that the formation of propene and NH 4 + from the decomposition of cis-HPA is the most favorable reaction with an activation barrier of 184 kJ mol -1 , that is, the lowest activation energy calculated for all decomposition pathways.

Original languageEnglish
Pages (from-to)3306-3313
Number of pages8
JournalACS Omega
Volume4
Issue number2
DOIs
Publication statusPublished - Feb 14 2019
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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