Atmospheric Degradation of Acetic Anhydride. Kinetic Study and Reaction Mechanism
This is a preprint article, it offers immediate access but has not been peer reviewed.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/11086/552491 https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4693493 http://dx.doi.org/10.2139/ssrn.4693493 |
| _version_ | 1806012057600917504 |
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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| description | This is a preprint article, it offers immediate access but has not been peer reviewed.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.552491 |
| institution | Universidad Nacional de Cordoba |
| language | eng |
| publishDate | 2024 |
| record_format | dspace |
| spelling | rdu-unc.5524912024-07-02T06:27:13Z Atmospheric Degradation of Acetic Anhydride. Kinetic Study and Reaction Mechanism 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 analysis Atmospheric lifetimes Structure Activity Relationship This is a preprint article, it offers immediate access but has not been peer reviewed.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. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones en Ciencias de la Tierra, Argentina. Fil: Vila, Jesús. A. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, 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 with chlorine atoms has been experimentally determined at 298 K using a relative method, employing ethyl acetate and acetone as reference compounds. From the experimental value, kAc2O+Cl = (1.6 ± 0.4) × 10-12 cm3 molec−1 s−1, a factor for the -C(O)OC(O) group is presented for the Structure−Activity Relationship method. On the other hand, an estimated value for the rate coefficient for the reaction of acetic anhydride with hydroxyl radical (kAc2O+OH = 1.9 x 10-13 cm3 molec−1 s−1) was performed using a correlation between kinetic data for the reactions of other carbo-oxygenated compounds with both, OH radicals and Cl atoms. The photo-oxidation mechanism of acetic anhydride initiated by chlorine atoms was also studied at 298 K and atmospheric pressure and CO, CO2, CH3C(O)OH, CH3C(O)OC(O)C(O)H and C4O4H4 were identified as products by infrared spectroscopy. In addition, the relative energies of the primary reaction paths for CH3C(O)OC(O)CH2O· radical were determined using computational methods, which confirmed the experimental data and allowed postulating the mechanism of atmospheric degradation. Finally, the environmental implications of the 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 year. info:eu-repo/semantics/publishedVersion Fil: Vila, Jesús A. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones en Ciencias de la Tierra, Argentina. Fil: Vila, Jesús. A. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica, 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_ 2024-07-01T22:52:44Z 2024-07-01T22:52:44Z 2024-01-23 article Vila, Jesús Alaberto and Rimondino, Guido Noe and Peláez, Walter J. and Kalinowski, Mateo and Malanca, Fabio Ernesto, Atmospheric Degradation of Acetic Anhydride. Kinetic Study and Reaction Mechanism. Available at SSRN: https://ssrn.com/abstract=4693493 or http://dx.doi.org/10.2139/ssrn.4693493 http://hdl.handle.net/11086/552491 https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4693493 http://dx.doi.org/10.2139/ssrn.4693493 eng Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ |
| spellingShingle | Rate coefficient Photo-oxidation Infrared analysis Atmospheric lifetimes Structure Activity Relationship Vila, Jesús A. Rimondino, Guido N. Peláez, Walter J. Kalinowski, Mateo Malanca, Fabio E. Atmospheric Degradation of Acetic Anhydride. Kinetic Study and Reaction Mechanism |
| title | Atmospheric Degradation of Acetic Anhydride. Kinetic Study and Reaction Mechanism |
| title_full | Atmospheric Degradation of Acetic Anhydride. Kinetic Study and Reaction Mechanism |
| title_fullStr | Atmospheric Degradation of Acetic Anhydride. Kinetic Study and Reaction Mechanism |
| title_full_unstemmed | Atmospheric Degradation of Acetic Anhydride. Kinetic Study and Reaction Mechanism |
| title_short | Atmospheric Degradation of Acetic Anhydride. Kinetic Study and Reaction Mechanism |
| title_sort | atmospheric degradation of acetic anhydride kinetic study and reaction mechanism |
| topic | Rate coefficient Photo-oxidation Infrared analysis Atmospheric lifetimes Structure Activity Relationship |
| url | http://hdl.handle.net/11086/552491 https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4693493 http://dx.doi.org/10.2139/ssrn.4693493 |
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