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dc.contributor.authorDávalos, Juan Z.-
dc.contributor.authorGuerrero, Andrés-
dc.contributor.authorValderrama Negrón, Ana Cecilia-
dc.contributor.authorRomero, Violeta-
dc.contributor.authorLago, Alexsandre F.-
dc.creatorValderrama Negrón, Ana Cecilia-
dc.creatorValderrama Negrón, Ana Cecilia-
dc.date.accessioned2017-06-15T19:26:11Z-
dc.date.available2017-06-15T19:26:11Z-
dc.date.issued2016-02-
dc.identifier.issn219614-
dc.identifier.urihttp://cybertesis.uni.edu.pe/handle/uni/3331-
dc.description.abstractTheoretical and experimental studies on the energetics, structure and other physicochemical properties of neutral 1-phenylethanol (1OH), diphenylmethanol (2OH) and triphenylmethanol (3OH) and their corresponding deprotonated anions (oxyanions, formed by deprotonation of the OH group) are reported in this work. The standard enthalpies of formation in the gas phase at 298.15 K, (g) have been determined. Quantum chemical calculations, at the DFT (particularly M05-2X method) and in some cases at the ab initio (G3) levels, have shed light on structural and electronic effects on the thermodynamic stability and intrinsic acidity of the studied compounds. These calculations confirmed the excellent consistency of the experimental results.es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherAcademic Presses
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84959419472&doi=10.1016%2fj.jct.2016.02.010&partnerID=40&md5=453123ff9b15bc1244260cae1df49c70es
dc.rightsinfo:eu-repo/semantics/embargoedAccesses
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/es
dc.sourceUniversidad Nacional de Ingenieríaes
dc.sourceRepositorio Institucional - UNIes
dc.subjectPhenyl carbinolses
dc.subjectEnthalpy of formationes
dc.subjectCombustiones
dc.subjectSublimationes
dc.subjectIntrinsic acidityes
dc.subjectDFT(M05)es
dc.titleEnergetics and structural properties of neutral and deprotonated phenyl carbinolses
dc.typeinfo:eu-repo/semantics/articlees
dc.identifier.journalJournal of Chemical Thermodynamicses
dc.identifier.doi10.1016/j.jct.2016.02.010es
dc.contributor.emailjdavalos@iqfr.csic.eses
Appears in Collections:Instituto General de Investigación (IGI)

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