Journal article
Theoretical investigation into competing unimolecular reactions encountered in the pyrolysis of acetamide
The Journal of Physical Chemistry A, Vol.115(48), pp.14092-14099
2011
Abstract
Motivated by the necessity to understand the pyrolysis of alkylated amines, unimolecular decomposition of acetamide is investigated herein as a model compound. Standard heats of formation, entropies, and heat capacities, are calculated for all products and transition structures using several accurate theoretical levels. The potential energy surface is mapped out for all possible channels encountered in the pyrolysis of acetamide. The formation of acetamedic acid and 1-aminoethenol and their subsequent decomposition pathways are found to afford the two most energetically favored pathways. However, RRKM analysis shows that the fate of acetamedic acid and 1-aminoethenol at all temperatures and pressures is to reisomerize to the parent acetamide. 1-Aminoethenol, in particular, is predicted to be a long-lived species enabling its participation in bimolecular reactions that lead to the formation of the major experimental products. Results presented herein reflect the importance of bimolecular reactions involving acetamide and 1-aminoethenol in building a robust model for the pyrolysis of N-alkylated amides.
Details
- Title
- Theoretical investigation into competing unimolecular reactions encountered in the pyrolysis of acetamide
- Authors/Creators
- M. Altarawneh (Author/Creator) - Al-Hussein Bin Talal UniversityA.H. Al-Muhtaseb (Author/Creator) - Sultan Qaboos UniversityM.H. Almatarneh (Author/Creator) - Grenfell CampusR.A. Poirier (Author/Creator) - Memorial University of NewfoundlandN.W. Assaf (Author/Creator) - Al-Hussein Bin Talal UniversityK.K. Altarawneh (Author/Creator) - Philadelphia University
- Publication Details
- The Journal of Physical Chemistry A, Vol.115(48), pp.14092-14099
- Publisher
- American Chemical Society
- Identifiers
- 991005545071407891
- Copyright
- © 2011 American Chemical Society.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
Metrics
34 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
- 2.15 Physical Chemistry
- 2.15.3 Quantum Chemistry
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry