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dc.contributor.author
Delvalle Mongelós, Rosa Isabel
dc.contributor.author
Badenes, Maria Paula
dc.date.available
2016-04-08T15:42:59Z
dc.date.issued
2015-04
dc.identifier.citation
Delvalle Mongelós, Rosa Isabel; Badenes, Maria Paula; Quantum chemical characterization of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates and related radicals; Elsevier; Computational and Theoretical Chemistry; 1062; 4-2015; 65-73
dc.identifier.issn
2210-271X
dc.identifier.uri
http://hdl.handle.net/11336/5082
dc.description.abstract
We present a detailed study of the molecular conformations, vibrational spectra and thermochemistry of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates. In addition, we studied the CF2(OH)CF2OO, CF2(OH)CF2O, CF3CF2OO and CF3CF2O radicals, formed by the rupture of Osingle bondN and Osingle bondO bonds of the above peroxynitrates. The geometric structures of the most stable conformations were determined by density functional theory calculations. At the B3LYP/6-311++G(3df,3pd) level of theory, both peroxynitrates present dihedral angle COON values of about 104°. At the best levels of theory employed, G3(MP2)B3 and G4(MP2), the standard enthalpies of formation at 298 K derived from isodesmic reactions, are −265.6, −248.6 and −248.5 kcal mol−1 for CF2(OH)CF2OONO2, CF2(OH)CF2OO and CF2(OH)CF2O respectively; while for CF3CF2OONO2, CF3CF2OO and CF3CF2O the values of −268.2, −252.6 and −251.9 kcal mol−1 were obtained. Bond dissociation enthalpies of 25.1 and 35.0 kcal mol−1 have been predicted for the first time for CF2(OH)CF2OOsingle bondNO2 and CF2(OH)CF2Osingle bondONO2 and of 23.7 and 34.2 kcal mol−1 have been estimated for CF3CF2OOsingle bondNO2 and CF3CF2Osingle bondONO2. The obtained result of the dissociation enthalpy of CF3CF2OOsingle bondNO2 is in excellent agreement with the available experimental determination. Therefore, the Osingle bondN bond fission is the primary thermal dissociation pathway for both studied peroxynitrates.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Cf2(Oh)Cf2oono2
dc.subject
Cf3cf2oono2
dc.subject
Fluorinated Peroxynitrates
dc.subject
Quantum-Chemical Calculations
dc.subject
Enthalpy of Formation
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Quantum chemical characterization of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates and related radicals
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-05-06 15:52:43.262787-03
dc.journal.volume
1062
dc.journal.pagination
65-73
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Hoboken
dc.description.fil
Fil: Delvalle Mongelós, Rosa Isabel. Universidad Nacional de Asuncion; Paraguay
dc.description.fil
Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
dc.journal.title
Computational and Theoretical Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X15001395
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2015.03.024
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.comptc.2015.03.024
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