DFT study of alpha-alanine as a function of the medium polarity

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dc.contributor.authorNobrega, G. F.
dc.contributor.authorSambrano, JR
dc.contributor.authorSouza, Aguinaldo Robinson de [UNESP]
dc.contributor.authorQueralt, J. J.
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.institutionUniv Jaume 1
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.date.accessioned2014-05-20T13:26:31Z
dc.date.available2014-05-20T13:26:31Z
dc.date.issued2001-07-02
dc.description.abstractThe zwitterionic (Z) form, neutral (N) form and transition structure (TS) connecting N to Z, have been studied at the B3LYP/6-31++G** level of calculation by using the SCRF methodology. The intramolecular proton transfer from oxygen to nitrogen atoms of alpha -alanine and vibrational spectrum were analyzed in the different environments employed: acetonitrile, ethanol, carbon tetrachloride and gas phase. The Z species is a stationary point in acetonitrile and ethanol, but not in carbon tetrachloride and gas phase media. The geometry of N, Z and TS was similar in acetonitrile and ethanol. The vibrational spectrum of Z was similar in the two solvents studied. (C) 2001 Elsevier B.V. B.V. All lights reserved.en
dc.description.affiliationUniv Jaume 1, Dept Ciencies Expt, Castello 12080, Spain
dc.description.affiliationUNESP, Dept Matemat, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUNESP, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUNESP, Dept Matemat, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUNESP, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.format.extent151-157
dc.identifierhttp://dx.doi.org/10.1016/S0166-1280(01)00374-8
dc.identifier.citationJournal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 544, p. 151-157, 2001.
dc.identifier.doi10.1016/S0166-1280(01)00374-8
dc.identifier.issn0166-1280
dc.identifier.lattes6284168579617066
dc.identifier.lattes4167514050938821
dc.identifier.urihttp://hdl.handle.net/11449/8558
dc.identifier.wosWOS:000170092500013
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure: THEOCHEM
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectab initio calculationspt
dc.subjectalaninept
dc.subjectsolvent effectspt
dc.subjectvibrational spectrumpt
dc.titleDFT study of alpha-alanine as a function of the medium polarityen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.author.lattes6284168579617066
unesp.author.lattes4167514050938821[3]
unesp.author.orcid0000-0001-8062-7791[5]
unesp.author.orcid0000-0003-2373-267X
unesp.campusUniversidade Estadual Paulista (Unesp), Faculdade de Ciências, Baurupt
unesp.departmentMatemática - FCpt
unesp.departmentQuímica - FCpt

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