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dc.contributor.author
Badenes, Maria Paula
dc.contributor.author
Tucceri, Maria Eugenia
dc.contributor.author
Cobos, Carlos Jorge
dc.date.available
2016-04-12T17:58:59Z
dc.date.issued
2014-10
dc.identifier.citation
Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge; Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study; Elsevier; Chemical Physics Letters; 616-617; 10-2014; 81-85
dc.identifier.issn
0009-2614
dc.identifier.uri
http://hdl.handle.net/11336/5158
dc.description.abstract
A SACM/CT study of the FC(O)O + FC(O)OO -> FC(O)OOO(O)CF,
FS(O2)O + FS(O2)OO -> FS(O2)OOO(O2)SF,
FC(O)OO + FS(O2)O -> FC(O)OOO(O2)SF and
FC(O)O + FS(O2)OO -> FC(O)OOO(O2)SF recombination reactions and their reverse dissociation processes was performed. The electronic energy along the reaction pathways was calculated at the G3S(MP2)//B3LYP/6-311+G(3df) level of theory. The respective high pressure rate coefficients obtained at 298 K are 3.2 x10−12, 4.3 x10−13, 8.5 x10−13,1.1 x10−12 cm3 molecule−1 s−1. The first calculated value compares very well with the available experimental one. From the corresponding thermal dissociation rate coefficients, lifetimes of about 170 days, 4 days and 1 min are predicted for FC(O)OOO(O)CF, FC(O)OOO(O2)SF and FS(O2)OOO(O2)SF.
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
Fc(O)Ooo(O)Cf
dc.subject
Fs(O2)Ooo(O2)Sf
dc.subject
Fc(O)Ooo(O2)Sf
dc.subject
Quantum Chemical Calculations
dc.subject
Sacm/Ct Calculations
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
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
616-617
dc.journal.pagination
81-85
dc.journal.pais
Países Bajos
dc.journal.ciudad
Oxford
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.description.fil
Fil: Tucceri, Maria Eugenia. 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.description.fil
Fil: Cobos, Carlos Jorge. 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
Chemical Physics Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S000926141400877X
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2014.10.024
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2014.10.024
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