Atmospheric Photo-Oxidation of Acetic Anhydride: Kinetic Study and Reaction Mechanism. Products Distribution and Fate of Ch3c(O)Oc(O)Ch2o·Radical
This is a preprint article, it offers immediate access but has not been peer reviewed.
| Main Authors: | , , , , |
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| Format: | info:eu-repo/semantics/publishedVersion |
| Language: | eng |
| Published: |
2024
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| Online Access: | http://hdl.handle.net/11086/552456 https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4868681 http://dx.doi.org/10.2139/ssrn.4868681 |
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| author | Vila, Jesús A. Rimondino, Guido N. Peláez, Walter J. Kalinowski, Mateo Malanca, Fabio E. |
| author2 | https://orcid.org/0009-0005-4071-9006 |
| author_facet | https://orcid.org/0009-0005-4071-9006 Vila, Jesús A. Rimondino, Guido N. Peláez, Walter J. Kalinowski, Mateo Malanca, Fabio E. |
| author_sort | Vila, Jesús A. |
| collection | Repositorio Digital Universitario |
| description | This is a preprint article, it offers immediate access but has not been peer reviewed. |
| format | info:eu-repo/semantics/publishedVersion |
| id | rdu-unc.552456 |
| institution | Universidad Nacional de Cordoba |
| language | eng |
| publishDate | 2024 |
| record_format | dspace |
| spelling | rdu-unc.5524562024-07-01T06:23:38Z Atmospheric Photo-Oxidation of Acetic Anhydride: Kinetic Study and Reaction Mechanism. Products Distribution and Fate of Ch3c(O)Oc(O)Ch2o·Radical Vila, Jesús A. Rimondino, Guido N. Peláez, Walter J. Kalinowski, Mateo Malanca, Fabio E. https://orcid.org/0009-0005-4071-9006 https://orcid.org/0000-0003-4064-126X https://orcid.org/0000-0001-6950-5312 https://orcid.org/0009-0006-0489-3688 https://orcid.org/0000-0001-9289-5689 Rate coefficient Photo-oxidation Infrared spectroscopy Atmospheric lifetimes Structure-Activity Relationship This is a preprint article, it offers immediate access but has not been peer reviewed. info:eu-repo/semantics/publishedVersion Fil: Vila, Jesús. A. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Vila, Jesús A. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones en Ciencias de la Tierra, Argentina. Fil: Rimondino, Guido N. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Rimondino, Guido N. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Investigaciones en Fisicoquímica de Córdoba, Argentina. Fil: Peláez, Walter J. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Peláez, Walter J. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Investigaciones en Fisicoquímica de Córdoba, Argentina. Fil: Kalinowski, Mateo. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Malanca, Fabio E. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Malanca, Fabio E. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Investigaciones en Fisicoquímica de Córdoba, Argentina. The rate coefficient for the gas-phase reaction of acetic anhydride (Ac2O) with chlorine atoms at 298 K and atmospheric pressure was experimentally determined (kAc2O+Cl = (1.3 ± 0.4) × 10-12 cm3 molec−1 s−1), while the rate coefficient for the reaction with the hydroxyl radical was estimated (kAc2O+OH = 1.9 x 10-13 cm3 molec−1 s−1). For the Structure-Activity Relationship method, a value of 0.02 was determined for the -C(O)OC(O) group. The mechanism of photo-oxidation of acetic anhydride initiated by chlorine atoms was determined and CO, CO2, CH3C(O)OH (32 %), CH3C(O)OC(O)C(O)H, and 3-hydroxy-1,4-dioxane-2,6-dione (20 %) were identified as products by infrared spectroscopy. Here we determined for the first time the relative energies of the primary reaction pathways for the CH3C(O)OC(O)CH2O· radical using computational methods, which confirmed our experimental data. Finally, the environmental implications of acetic anhydride emissions were calculated, showing an atmospheric lifetime between 31 and 220 days for the reaction with atmospheric radicals, while its wet deposition lifetime is 1.5 years. info:eu-repo/semantics/publishedVersion Fil: Vila, Jesús. A. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Vila, Jesús A. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones en Ciencias de la Tierra, Argentina. Fil: Rimondino, Guido N. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Rimondino, Guido N. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Investigaciones en Fisicoquímica de Córdoba, Argentina. Fil: Peláez, Walter J. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Peláez, Walter J. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Investigaciones en Fisicoquímica de Córdoba, Argentina. Fil: Kalinowski, Mateo. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Malanca, Fabio E. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, Argentina. Fil: Malanca, Fabio E. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Investigaciones en Fisicoquímica de Córdoba, Argentina. 2024-06-30T21:31:11Z 2024-06-30T21:31:11Z 2024-06-18 article Vila, Jesús Alaberto and Rimondino, Guido Noe and Peláez, Walter J. and Kalinoswki, Mateo and Malanca, Fabio Ernesto, Atmospheric Photo-Oxidation of Acetic Anhydride: Kinetic Study and Reaction Mechanism. Products Distribution and Fate of Ch3c(O)Oc(O)Ch2o· Radical. Available at SSRN: https://ssrn.com/abstract=4868681 or http://dx.doi.org/10.2139/ssrn.4868681 http://hdl.handle.net/11086/552456 https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4868681 http://dx.doi.org/10.2139/ssrn.4868681 eng Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ |
| spellingShingle | Rate coefficient Photo-oxidation Infrared spectroscopy Atmospheric lifetimes Structure-Activity Relationship Vila, Jesús A. Rimondino, Guido N. Peláez, Walter J. Kalinowski, Mateo Malanca, Fabio E. Atmospheric Photo-Oxidation of Acetic Anhydride: Kinetic Study and Reaction Mechanism. Products Distribution and Fate of Ch3c(O)Oc(O)Ch2o·Radical |
| title | Atmospheric Photo-Oxidation of Acetic Anhydride: Kinetic Study and Reaction Mechanism. Products Distribution and Fate of Ch3c(O)Oc(O)Ch2o·Radical |
| title_full | Atmospheric Photo-Oxidation of Acetic Anhydride: Kinetic Study and Reaction Mechanism. Products Distribution and Fate of Ch3c(O)Oc(O)Ch2o·Radical |
| title_fullStr | Atmospheric Photo-Oxidation of Acetic Anhydride: Kinetic Study and Reaction Mechanism. Products Distribution and Fate of Ch3c(O)Oc(O)Ch2o·Radical |
| title_full_unstemmed | Atmospheric Photo-Oxidation of Acetic Anhydride: Kinetic Study and Reaction Mechanism. Products Distribution and Fate of Ch3c(O)Oc(O)Ch2o·Radical |
| title_short | Atmospheric Photo-Oxidation of Acetic Anhydride: Kinetic Study and Reaction Mechanism. Products Distribution and Fate of Ch3c(O)Oc(O)Ch2o·Radical |
| title_sort | atmospheric photo oxidation of acetic anhydride kinetic study and reaction mechanism products distribution and fate of ch3c o oc o ch2o·radical |
| topic | Rate coefficient Photo-oxidation Infrared spectroscopy Atmospheric lifetimes Structure-Activity Relationship |
| url | http://hdl.handle.net/11086/552456 https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4868681 http://dx.doi.org/10.2139/ssrn.4868681 |
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