Intermolecular interactions and formation of the hydration sphere in phosphonic acid model systems as an approach to the description of vinyl phosphonic acid based polymers

dc.creatorPereira, RP
dc.creatorFelisberti, MI
dc.creatorRocco, AM
dc.date2006
dc.dateFEB 8
dc.date2014-11-16T04:15:40Z
dc.date2015-11-26T17:23:17Z
dc.date2014-11-16T04:15:40Z
dc.date2015-11-26T17:23:17Z
dc.date.accessioned2018-03-29T00:10:37Z
dc.date.available2018-03-29T00:10:37Z
dc.identifierPolymer. Elsevier Sci Ltd, v. 47, n. 4, n. 1414, n. 1422, 2006.
dc.identifier0032-3861
dc.identifierWOS:000235522900054
dc.identifier10.1016/j.polymer.2005.12.034
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/60462
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/60462
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/60462
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1283792
dc.descriptionMolecular model systems based on propyl phosphonic acid (ppa) were studied by means of density functional theory calculations in order to describe the acid-acid interaction and the formation of the hydration sphere. The formation of ppa dimers is reported and the energetic difference between two dimer structures is presented. The hydration sphere of ppa was represented by model systems ppa(H2O)(n), for which the system with n = 4 formed the first hydration sphere (h(1)), while n = 7 can be considered a good approximation to the complete inner hydration sphere around the phosphonic acid group. The study of the ppa-H+ (H2O)(n) model systems showed an interesting structural behavior comparatively to the ppa(H2O)(n) systems. The protonated acids exhibited equivalent phosphorous-oxygen bonds and a general molecular structure is proposed to represent these protonated species. (c) 2005 Elsevier Ltd. All rights reserved.
dc.description47
dc.description4
dc.description1414
dc.description1422
dc.languageen
dc.publisherElsevier Sci Ltd
dc.publisherOxford
dc.publisherInglaterra
dc.relationPolymer
dc.relationPolymer
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectphosphonic acid
dc.subjecthydration sphere
dc.subjectDFT calculations
dc.subjectFuel-cell Applications
dc.subjectElectronic-structure
dc.subjectAb-initio
dc.subjectProton
dc.subjectMembranes
dc.subjectElectrolytes
dc.subjectImidazole
dc.subjectTransport
dc.subjectDynamics
dc.subjectExchange
dc.titleIntermolecular interactions and formation of the hydration sphere in phosphonic acid model systems as an approach to the description of vinyl phosphonic acid based polymers
dc.typeArtículos de revistas


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