Formation, thermal decomposition and atmospheric implications of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrate...

Autores: Badenes, María Paula
Año de publicación: 2017
Idioma: inglés
Tipo de recurso: artículo
Estado: versión publicada
Descripción: A SACM/CT study of the CF₂(OH)CF₂OO + NO₂→CF₂(OH)CF₂OONO₂ and CF₃CF₂OO + NO₂→CF₃CF₂OONO₂ 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^-12 (T/300^)0.37 cm³ molecule^-1 s^-1 and 1.79 x 10¹⁶ (T/300)^0.40 exp (-24.4 kcal mol^-1/RT) s^-1 were derived at 200–300 K for the direct and backward reactions of CF₂(OH) CF₂OONO₂, while for CF₃CF₂OONO₂, the expressions 1.01 x 10^-12 (T/300)^0.39 cm³ molecule^-1 s^-1 and 1.05 x 1016 (T/300)0.44 exp(-23.0 kcal mol^-1/RT) s^-1 were obtained. A decomposition lifetime profile was derived for CF₂(OH)CF₂OONO₂, indicating that it could act as transport and reservoir of CF₂(OH) CF₂OO and NO₂ in the stratosphere.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia: Química
Peroxynitrates
Quantum-chemical calculations
SACM/CT calculations
Nivel de accesibilidad: acceso abierto
Condiciones de uso: http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
Institución: Universidad Nacional de La Plata
OAI Identificador: oai:sedici.unlp.edu.ar:10915/103538

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network_acronym_str	SEDICI
repository_id_str	1329
network_name_str	SEDICI (UNLP)
spelling	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 studyBadenes, María PaulaQuímicaPeroxynitratesQuantum-chemical calculationsSACM/CT calculationsA 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.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2017info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf68-73http://sedici.unlp.edu.ar/handle/10915/103538enginfo:eu-repo/semantics/altIdentifier/issn/0009-2614info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2017.01.064info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:14:24Zoai:sedici.unlp.edu.ar:10915/103538Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:14:24.818SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv	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
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
spellingShingle	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 Badenes, María Paula Química Peroxynitrates Quantum-chemical calculations SACM/CT calculations
title_short	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
title_full	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
title_fullStr	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
title_full_unstemmed	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
title_sort	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.creator.none.fl_str_mv	Badenes, María Paula
author	Badenes, María Paula
author_facet	Badenes, María Paula
author_role	author
dc.subject.none.fl_str_mv	Química Peroxynitrates Quantum-chemical calculations SACM/CT calculations
topic	Química Peroxynitrates Quantum-chemical calculations SACM/CT calculations
dc.description.none.fl_txt_mv	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. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
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.
publishDate	2017
dc.date.none.fl_str_mv	2017
dc.type.none.fl_str_mv	info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo
format	article
status_str	publishedVersion
dc.identifier.none.fl_str_mv	http://sedici.unlp.edu.ar/handle/10915/103538
url	http://sedici.unlp.edu.ar/handle/10915/103538
dc.language.none.fl_str_mv	eng
language	eng
dc.relation.none.fl_str_mv	info:eu-repo/semantics/altIdentifier/issn/0009-2614 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2017.01.064
dc.rights.none.fl_str_mv	info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv	openAccess
rights_invalid_str_mv	http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv	application/pdf 68-73
dc.source.none.fl_str_mv	reponame:SEDICI (UNLP) instname:Universidad Nacional de La Plata instacron:UNLP
reponame_str	SEDICI (UNLP)
collection	SEDICI (UNLP)
instname_str	Universidad Nacional de La Plata
instacron_str	UNLP
institution	UNLP
repository.name.fl_str_mv	SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv	alira@sedici.unlp.edu.ar
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score	13.22299

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> peroxynitrate...

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