| dc.creator | Badenes, María Paula | |
| dc.date | 2017 | |
| dc.date | 2020-09-01T15:24:50Z | |
| dc.date.accessioned | 2023-07-14T21:48:12Z | |
| dc.date.available | 2023-07-14T21:48:12Z | |
| dc.identifier | http://sedici.unlp.edu.ar/handle/10915/103538 | |
| dc.identifier | issn:0009-2614 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/7444464 | |
| dc.description | A SACM/CT study of the CF<sub>2</sub>(OH)CF<sub>2</sub>OO + NO<sub>2</sub>→CF<sub>2</sub>(OH)CF<sub>2</sub>OONO<sub>2</sub> and CF<sub>3</sub>CF<sub>2</sub>OO + NO<sub>2</sub>→CF<sub>3</sub>CF<sub>2</sub>OONO<sub>2</sub> recombination reactions and their reverse unimolecular decomposition process was performed. The electronic energy along the reaction pathways was calculated at the G4(MP2) level. High-pressure rate coefficients of 1.53 x 10<sup>-12</sup> (T/300<sup>)0.37</sup> cm<sup>3</sup> molecule<sup>-1</sup> s<sup>-1</sup> and 1.79 x 10<sup>16</sup> (T/300)<sup>0.40</sup> exp (-24.4 kcal mol<sup>-1</sup>/RT) s<sup>-1</sup> were derived at 200–300 K for the direct and backward reactions of CF<sub>2</sub>(OH) CF<sub>2</sub>OONO<sub>2</sub>, while for CF<sub>3</sub>CF<sub>2</sub>OONO<sub>2</sub>, the expressions 1.01 x 10<sup>-12</sup> (T/300)<sup>0.39</sup> cm<sup>3</sup> molecule<sup>-1</sup> s<sup>-1</sup> and 1.05 x 1016 (T/300)<subp>0.44</sup> exp(-23.0 kcal mol<sup>-1</sup>/RT) s<sup>-1</sup> were obtained. A decomposition lifetime profile was derived for CF<sub>2</sub>(OH)CF<sub>2</sub>OONO<sub>2</sub>, indicating that it could act as transport and reservoir of CF<sub>2</sub>(OH) CF<sub>2</sub>OO and NO<sub>2</sub> in the stratosphere. | |
| dc.description | Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas | |
| dc.format | application/pdf | |
| dc.format | 68-73 | |
| dc.language | en | |
| dc.rights | http://creativecommons.org/licenses/by-nc-sa/4.0/ | |
| dc.rights | Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) | |
| dc.subject | Química | |
| dc.subject | Peroxynitrates | |
| dc.subject | Quantum-chemical calculations | |
| dc.subject | SACM/CT calculations | |
| dc.title | Formation, thermal decomposition and atmospheric implications of the
CF<sub>2</sub>(OH)CF<sub>2</sub>OONO<sub>2</sub> and CF<sub>3</sub>CF<sub>2</sub>OONO<sub>2</sub> peroxynitrates: a theoretical study | |
| dc.type | Articulo | |
| dc.type | Articulo | |
