Computational study for the second-stage cracking of the pyrolysis of ethylamine: Decomposition of methanimine, ethenamine, and ethanimine

M.H. Almatarneh; L. Barhoumi; B. Al-Tayyem; A.A-A.A. Abu-Saleh; M.M. AL-A’qarbeh; F. Abuorabi; E. AlShamaileh; M. Altarawneh; A. Marashdeh

doi:10.1016/j.comptc.2015.10.032

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Computational study for the second-stage cracking of the pyrolysis of ethylamine: Decomposition of methanimine, ethenamine, and ethanimine

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Computational study for the second-stage cracking of the pyrolysis of ethylamine: Decomposition of methanimine, ethenamine, and ethanimine

M.H. Almatarneh, L. Barhoumi, B. Al-Tayyem, A.A-A.A. Abu-Saleh, M.M. AL-A’qarbeh, F. Abuorabi, E. AlShamaileh, M. Altarawneh and A. Marashdeh

Computational and Theoretical Chemistry, Vol.1075, pp.9-17

2016

DOI: https://doi.org/10.1016/j.comptc.2015.10.032

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Abstract

The mechanism that accounts for the observed experimental activation energy for the decomposition of ethylamine (EA) is still unknown. This paper reports the first detailed study of possible mechanisms for the pyrolysis of second-stage cracking product of ethylamine: the decomposition reaction of methanimine, ethanimine, and aminoethylene. Investigated reactions characterize either H2 elimination or 1,3-proton shift. These pathways result in the removal of H2, CH4, and NH3; and the formation of hydrogen cyanide, acetylene, acetonitrile, ethynamine, and ketenimine. The IRC analysis was carried out for all transition state structures to obtain the complete reaction pathways. The stationary points were fully optimized at B3LYP and MP2 levels of theory using the 6-31G(d), 6-31G(2df,p), and 6-31++G(3df,3dp) basis sets. Based on comparing energetic requirements, we find 1,3-proton shift is the most probable pathway for the decomposition of ethanimine. The decomposition reaction of ethenamine was the most plausible reaction with an activation energy of 297 kJ mol-1 calculated at the composite method of G4MP2.

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Title: Computational study for the second-stage cracking of the pyrolysis of ethylamine: Decomposition of methanimine, ethenamine, and ethanimine
Authors/Creators: M.H. Almatarneh (Author/Creator) - University of Jordan
L. Barhoumi (Author/Creator) - University of Jordan
B. Al-Tayyem (Author/Creator) - University of Jordan
A.A-A.A. Abu-Saleh (Author/Creator) - University of Jordan
M.M. AL-A’qarbeh (Author/Creator) - University of Jordan
F. Abuorabi (Author/Creator)
E. AlShamaileh (Author/Creator) - University of Jordan
M. Altarawneh (Author/Creator) - Murdoch University
A. Marashdeh (Author/Creator) - Al-Balqa Applied University
Publication Details: Computational and Theoretical Chemistry, Vol.1075, pp.9-17
Publisher: Elsevier BV
Identifiers: 991005543761507891
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

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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
ESI research areas: Chemistry