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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 the reactions are thermodynamically controlled and reversible. Furthermore, five decomposition pathways of cis-PA have been considered where the formation of ethene, methylimine, and H₂ is the most plausible one with an activation energy barrier of 334 kJ mol^-1. The results show that the formation of propene and NH₄ ⁺ 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.

SUBMITTER: Almatarneh MH

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

REPOSITORIES: biostudies-literature

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Unimolecular Decomposition Reactions of Propylamine and Protonated Propylamine.

Almatarneh Mansour H MH Elayan Ismael A IA Al-Sulaibi Mazen M Al Khawaldeh Ahmad A Saber Sedeeqa O W SOW Al-Qaralleh Mahmood M Altarawneh Mohammednoor M

ACS omega 20190214 2

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. Amo ...[more]

PMID: 31459545

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Unimolecular Decomposition Reactions of Propylamine and Protonated Propylamine.

Publications

Unimolecular Decomposition Reactions of Propylamine and Protonated Propylamine.

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