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Vol. 35 No. 6 (2023): Vol 35 Issue 6, 2023

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Tailoring the Mechanistic Pathways and Kinetics of Decomposition of CH3CH2C(O)OCH2CH2O Radical: A DFT Study

https://doi.org/10.14233/ajchem.2023.27810
Nabam Tayum
Department of Chemistry, North-Eastern Regional Institute of Science and Technology, Nirjuli-791109, India
https://orcid.org/0000-0001-8327-9040
Nand Kishor Gour
Department of Chemical Sciences, Tezpur University, Tezpur-784028, India
https://orcid.org/0000-0003-3919-1513
Arumugam Murugan
Department of Chemistry, North-Eastern Regional Institute of Science and Technology, Nirjuli-791109, India
https://orcid.org/0000-0002-8342-2553
Bhupesh Kumar Mishra
Department of Chemistry, Dera Natung Government College, Itanagar-791113, India
https://orcid.org/0000-0001-5681-225X

Corresponding Author(s) : Arumugam Murugan

amu@nerist.ac.in

Asian Journal of Chemistry, Vol. 35 No. 6 (2023): Vol 35 Issue 6, 2023

Abstract

The potential energy surface (PES) of the oxidative pathways and unimolecular decomposition of CH3CH2C(O)OCH2CH2O radical formed from ethyl propionate has been investigated in details using ab initio density functional method. In present study, it is revealed that five major decomposition pathways with their kinetic and thermodynamics parameters. The geometries of reactants, transition states and product radicals were optimized using the model DFT method M06-2X along with the 6-31+G(d,p) basis set. The mechanistic, kinetic and thermochemical analysis was carried out at the M06-2X/aug-cc-pVTZ//M06-2X/6-311++G(d,p) level. Based on present results, it can be concluded that the oxidative pathway is the most significant for decomposition of CH3CH2C(O)OCH2CH2O radical. The rate coefficients for each reaction channels were determined in a wide range of temperature 250-450 K.

Keywords

Biodiesel Ethyl propionate Alkoxy radical α-Ester rearrangement
Tayum, N., Gour, N. K., Murugan, A., & Mishra, B. K. (2023). Tailoring the Mechanistic Pathways and Kinetics of Decomposition of CH3CH2C(O)OCH2CH2O Radical: A DFT Study. Asian Journal of Chemistry, 35(6), 1423–1428. https://doi.org/10.14233/ajchem.2023.27810
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