Oxidation of Methyl Propanoate by the OH Radical
- Authors: Mahmoud M.A.1, El-Demerdash S.H.2, Gogary T.M.3,4,5, El-Nahas A.M.2
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Affiliations:
- Fundamental Science Department, Tanta Higher Institute of Engineering and Technology
- Chemistry Department, Faculty of Science, Menoufia University
- Chemistry Department, Faculty of Science, Jazan University
- School of Allied Health Sciences, Faculty of Health and Life Sciences, De Montfort University
- Chemistry Department, Faculty of Science, Damietta University
- Issue: Vol 92, No 12 (2018)
- Pages: 2476-2484
- Section: Chemical Kinetics and Catalysis
- URL: https://journals.rcsi.science/0036-0244/article/view/170252
- DOI: https://doi.org/10.1134/S0036024418120294
- ID: 170252
Cite item
Abstract
Atmospheric oxidation of methyl propanoate (MP) by the OH radical has been performed using density functional theory (BMK, BBIK) and ab initio (MP2, CBS-QB3) calculations. The thermodynamic and kinetic parameters are calculated. Three channels have been discussed. These reactions occur through low energy barriers of 3.2–4.3 kcal/mol. The energy barriers increase in the order α < µ < β at CBS–QB3. However, BMK shows slightly different order. Rate constants and branching ratios reveal that the H-abstraction from Cα is as the dominant reaction over the whole temperature range of 200–300 K, with a competition from Cβ channel at lower temperature. The BB1K data reproduce the available experimental rate constant.
Keywords
About the authors
Mohamed A. M. Mahmoud
Fundamental Science Department, Tanta Higher Institute of Engineering and Technology
Email: amelnahas@hotmail.com
Egypt, Tanta
Safinaz H. El-Demerdash
Chemistry Department, Faculty of Science, Menoufia University
Email: amelnahas@hotmail.com
Egypt, Shebin El-kom, 32512
Tarek M. EL Gogary
Chemistry Department, Faculty of Science, Jazan University; School of Allied Health Sciences, Faculty of Health and Life Sciences, De Montfort University; Chemistry Department, Faculty of Science, Damietta University
Author for correspondence.
Email: tarekelgogary@yahoo.com
Saudi Arabia, Jazan, 2097; Leicester; New Damietta, 34517
Ahmed M. El-Nahas
Chemistry Department, Faculty of Science, Menoufia University
Author for correspondence.
Email: amelnahas@hotmail.com
Egypt, Shebin El-kom, 32512