Description of the acid/base behavior of organic phosphines using ab initio and chemometric approaches

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dc.creatorSantiago, Regis T.
dc.creatorLa Porta, Felipe A.
dc.creatorRocha, Marcus V. J.
dc.creatorRamalho, Teodorico C.
dc.creatorFreitas, Matheus P.
dc.creatorCunha, Elaine F. F. da
dc.date.accessioned2018-01-26T10:26:17Z
dc.date.available2018-01-26T10:26:17Z
dc.date.issued2010
dc.description.abstractThe concept FERMO emerges as a tool to investigate the role of molecular orbitals used to describe the chemical bonds. Thus, calculations were carried out with a set of phosphines. Our data suggest that different molecular orbitals, beyond HOMO, can be used to describe the behavior of acid-base reactions.pt_BR
dc.identifier.citationSANTIAGO, R. T. et al. Description of the acid/base behavior of organic phosphines using ab initio and chemometric approaches. Letters in Organic Chemistry, [S. l.], v. 7, n. 7, p. 552-556, 2010.pt_BR
dc.identifier.urihttps://repositorio.ufla.br/handle/1/28458
dc.identifier.urihttp://www.eurekaselect.com/87054pt_BR
dc.languageen_USpt_BR
dc.publisherBentham Sciencept_BR
dc.rightsrestrictAccesspt_BR
dc.sourceLetters in Organic Chemistrypt_BR
dc.subjectMolecular orbitalpt_BR
dc.subjectOrganic phosphinespt_BR
dc.subjectFrontier effective-for-reaction molecular orbitalpt_BR
dc.subjectDensity functional theorypt_BR
dc.subjectAcetonitrilept_BR
dc.subjectPolarizable continuum modelpt_BR
dc.subjectChemometric analysispt_BR
dc.subjectPrincipal component analysispt_BR
dc.subjectOrbitais molecularespt_BR
dc.subjectFosfinas orgânicaspt_BR
dc.subjectFronteira eficaz para reação molecular orbitalpt_BR
dc.subjectTeoria da densidade funcionalpt_BR
dc.subjectAcetonitrilopt_BR
dc.subjectModelo de formato contínuo polarizávelpt_BR
dc.subjectAnálise quimiométricapt_BR
dc.subjectAnálise de componentes principaispt_BR
dc.titleDescription of the acid/base behavior of organic phosphines using ab initio and chemometric approachespt_BR
dc.typeArtigopt_BR

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