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dc.contributor.author
Badenes, Maria Paula
dc.date.available
2023-07-11T18:51:40Z
dc.date.issued
2022-01
dc.identifier.citation
Badenes, Maria Paula; Theoretical structural and thermochemical characterization of partially fluorinated alcohols; Elsevier; Computational and Theoretical Chemistry; 1209; 1-2022
dc.identifier.issn
2210-271X
dc.identifier.uri
http://hdl.handle.net/11336/203347
dc.description.abstract
Molecular conformations, harmonic vibrational frequencies and standard enthalpies of formation for CH3-nFnCF2CH2OH, CH3-nFnCH2OH and CH3-nFnOH (n = 1,2,3) partially fluorinated alcohols were computed at different levels of theory using isodesmic and isogiric work reactions. The lack of data and large uncertainties in the reported thermodynamic properties motivated the present study. As average at the G4 and CBSQB3 levels of theory, standard enthalpies of formation at 298 K of −313.9±1.8, −258.2±1.8 and −208.4±1.8 kcal mol−1 were computed for CF3CF2CH2OH, CHF2CF2CH2OH and CH2FCF2CH2OH, respectively; values of −213.0±1.7, −154.5±1.7 and −100.4±1.7 kcal mol−1 were obtained for CF3CH2OH, CHF2CH2OH and CH2FCH2OH; while −216.9±1.2, −159.8±1.2 and −100.9±1.7 kcal mol−1 were derived for CF3OH, CHF2OH and CH2FOH. The corresponding enthalpies of formation presented here for CF3CF2CH2OH and CH2FCF2CH2OH were predicted for the first time. Hydrogen abstraction reactions enthalpies by OH radicals were also estimated and comparisons with previously reported results were performed.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CF3CF2CH2OH
dc.subject
CH2FCF2CH2OH
dc.subject
ENTHALPY OF FORMATION
dc.subject
PARTIALLY FLUORINATED ALCOHOLS
dc.subject
QUANTUM-CHEMICAL 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
Theoretical structural and thermochemical characterization of partially fluorinated alcohols
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-05T12:24:02Z
dc.journal.volume
1209
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.journal.title
Computational and Theoretical Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S2210271X22000135
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.comptc.2022.113600
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