Tailoring the Mechanistic Pathways and Kinetics of Decomposition of CH3CH2C(O)OCH2CH2O Radical: A DFT Study
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 w...
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| Veröffentlicht in: | Asian journal of chemistry 2023-06, Vol.35 (6), p.1423-1428 |
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| container_title | Asian journal of chemistry |
| container_volume | 35 |
| creator | Tayum, Nabam Gour, Nand Kishor Murugan, Arumugam Mishra, Bhupesh Kumar |
| description | 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. |
| doi_str_mv | 10.14233/ajchem.2023.27810 |
| format | Article |
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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
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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
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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.</abstract><doi>10.14233/ajchem.2023.27810</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0001-8327-9040</orcidid><orcidid>https://orcid.org/0000-0001-5681-225X</orcidid><orcidid>https://orcid.org/0000-0003-3919-1513</orcidid><orcidid>https://orcid.org/0000-0002-8342-2553</orcidid><oa>free_for_read</oa></addata></record> |
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| title | Tailoring the Mechanistic Pathways and Kinetics of Decomposition of CH3CH2C(O)OCH2CH2O Radical: A DFT Study |
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