A theoretical analysis on the intramolecular proton transfer of alpha-alanine in an aqueous medium

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dc.contributor.authorSambrano, JR
dc.contributor.authorde Sousa, A. R.
dc.contributor.authorQueralt, J. J.
dc.contributor.authorAndres, 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.accessioned2014-05-20T13:26:29Z
dc.date.available2014-05-20T13:26:29Z
dc.date.issued1998-09-11
dc.description.abstractIntramolecular proton transfer from oxygen to nitrogen atoms in the alpha-alanine amino acid has been studied by ab initio methods at the HF/6-31G*, HF/6-31 ++ G** and MP2/6-31 ++ G** levels of calculation including the solvent effects by means of self-consistent reaction field theory. An analysis of the results based on the natural bond orbital charges shows that the transition structure presents an imbalance in the sense that the charge shift lags behind the proton transfer and that the bond formation is always in advance with respect to the bond cleavage. All calculation levels show that the barrier height associated with the conformational change on alpha-alanine is larger than the proton transfer process. (C) 1998 Elsevier B.V. B.V. All rights reserved.en
dc.description.affiliationUniv Jaume 1, Dept Ciências Expt, Castellon de La Plana 12080, Spain
dc.description.affiliationUniv Estadual Paulista, Dept Matemat, BR-17030360 Bauru, SP, Brazil
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Dept Matemat, BR-17030360 Bauru, SP, Brazil
dc.format.extent1-8
dc.identifierhttp://dx.doi.org/10.1016/S0009-2614(98)00820-3
dc.identifier.citationChemical Physics Letters. Amsterdam: Elsevier B.V., v. 294, n. 1-3, p. 1-8, 1998.
dc.identifier.doi10.1016/S0009-2614(98)00820-3
dc.identifier.issn0009-2614
dc.identifier.lattes6284168579617066
dc.identifier.urihttp://hdl.handle.net/11449/8543
dc.identifier.wosWOS:000075864200001
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofChemical Physics Letters
dc.relation.ispartofjcr1.686
dc.relation.ispartofsjr0,656
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleA theoretical analysis on the intramolecular proton transfer of alpha-alanine in an aqueous mediumen
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.orcid0000-0003-0232-3957[4]
unesp.author.orcid0000-0001-8062-7791[5]
unesp.campusUniversidade Estadual Paulista (Unesp), Faculdade de Ciências, Baurupt
unesp.departmentMatemática - FCpt

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