Journal article
Unimolecular decomposition reactions of propylamine and protonated propylamine
ACS Omega, Vol.4(2), pp.3306-3313
2019
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.
Details
- Title
- Unimolecular decomposition reactions of propylamine and protonated propylamine
- Authors/Creators
- M.H. Almatarneh (Author/Creator)I.A. Elayan (Author/Creator)M. Al-Sulaibi (Author/Creator)A. Al Khawaldeh (Author/Creator)S.O.W. Saber (Author/Creator)M. Al-Qaralleh (Author/Creator)M. Altarawneh (Author/Creator)
- Publication Details
- ACS Omega, Vol.4(2), pp.3306-3313
- Publisher
- American Chemical Society
- Identifiers
- 991005540995807891
- Copyright
- © 2019 American Chemical Society
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
UN Sustainable Development Goals (SDGs)
This output has contributed to the advancement of the following goals:
Source: InCites
Metrics
18 Record Views
InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.211 Mass Spectrometry
- 2.211.304 Mass Spectrometry Advances
- Web Of Science research areas
- Chemistry, Multidisciplinary
- ESI research areas
- Chemistry