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A thermochemical and theoretical study of the phenylpyridine isomers

dc.contributor.authorRibeiro da Silva, M. A. V.
dc.contributor.authorR. Matos, M. A.
dc.contributor.authorRio, Carolina
dc.contributor.authorMorais, V. M. F.
dc.contributor.authorWang, J.
dc.contributor.authorNichols, G.
dc.contributor.authorChickos, J. S.
dc.date.accessioned2015-05-14T15:33:57Z
dc.date.available2015-05-14T15:33:57Z
dc.date.issued2000
dc.description.abstractThe standard (p° = 0.1 MPa) molar enthalpies of formation for 2-, 3-, and 4-phenylpyridine in the gas phase were derived from the standard molar enthalpies of combustion, in oxygen, at 298.15 K, measured by static bomb combustion calorimetry. The standard molar enthalpies of vaporization for 2-, 3-, and 4-phenylpyridine at T = 298.15 K were measured by correlation-gas chromatography. The enthalpy of sublimation of 4-phenylpyridine was obtained as a weighted mean of the value derived from the vaporization and fusion enthalpy values and the value measured directly by Calvet microcalorimetry. The following enthalpies of formation were then derived:  2-phenylpyridine, g = 228.3 ± 5.8 kJ·mol-1; 3-phenylpyridine, g = 240.9 ± 5.5 kJ·mol-1; 4-phenylpyridine, g = 240.0 ± 3.3 kJ·mol-1. The most stable geometries of all phenylpyridine isomers were obtained using both restricted Hartree−Fock (RHF) and density functional theory (DFT/B3LYP) methods. The resulting geometries were then used to obtain estimates of enthalpies of formation of the three isomers of phenylpyridine, which are in good agreement with the experimental values. A theoretical interpretation of the effect of the phenyl ring has on the relative stabilities of the three molecules is presented.por
dc.identifier.doihttp://dx.doi.org/10.1021/jp993941a
dc.identifier.otherAUT: CRI01087;
dc.identifier.urihttp://hdl.handle.net/10400.1/6030
dc.language.isoengpor
dc.peerreviewedyespor
dc.subjectCombustion calorimetrypor
dc.subjectPhenylpyridinepor
dc.titleA thermochemical and theoretical study of the phenylpyridine isomerspor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage1778por
oaire.citation.startPage1774por
oaire.citation.titleJournal of Physical Chemistry Apor
oaire.citation.volume104por
person.familyNameRio
person.givenNameCarolina
person.identifier.ciencia-id041C-CEBA-D023
person.identifier.orcid0000-0001-5018-6542
person.identifier.ridE-2940-2012
person.identifier.scopus-author-id6701614002
rcaap.rightsopenAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublicationb09a638f-82dc-42a8-88d1-a095b345ba06
relation.isAuthorOfPublication.latestForDiscoveryb09a638f-82dc-42a8-88d1-a095b345ba06

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