Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)

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dc.contributor.authorCormanich, Rodrigo A.
dc.contributor.authorSantiago, Régis T.
dc.contributor.authorLa Porta, Felipe A.
dc.contributor.authorFreitas, Matheus P.
dc.contributor.authorRittner, Roberto
dc.contributor.authorCunha, Elaine F. F. da
dc.contributor.authorAndres, Juan
dc.contributor.authorLongo, Elson
dc.contributor.authorRamalho, Teodorico C.
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2015-05-15T13:30:15Z
dc.date.available2015-05-15T13:30:15Z
dc.date.issued2015
dc.description.abstractWe present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron density of the complexes has been characterised, and the hydrogen bonding energy, as well as the QTAIM and ELF parameters, is consistent, providing deep insight into the origin of the hydrogen bonding in these complexes. It was found that in both linear and angular HX…HX and CH3X…HX dimers, F atoms form stronger HB than Br and Cl, but they need short (∼2 Å) X…HX contacts.en
dc.description.affiliationUniversidade Estadual Paulista Júlio de Mesquita Filho, Departamento de Bioquímica e Tecnologia Química, Instituto de Química de Araraquara, Araraquara, Rua Francisco Degni, 55, Quitandinha, CEP 14801907, SP, Brasil
dc.description.affiliationUnespUniversidade Estadual Paulista Júlio de Mesquita Filho, Departamento de Bioquímica e Tecnologia Química, Instituto de Química de Araraquara, Araraquara, Rua Francisco Degni, 55, Quitandinha, CEP 14801907, SP, Brasil
dc.format.extent600-609
dc.identifierhttp://www.tandfonline.com/doi/abs/10.1080/08927022.2014.904514
dc.identifier.citationMolecular Simulation, v. 41, n. 7, p. 600-609, 2015.
dc.identifier.doi10.1080/08927022.2014.904514
dc.identifier.issn0892-7022
dc.identifier.lattes9613088203057046
dc.identifier.lattes9848311210578810
dc.identifier.urihttp://hdl.handle.net/11449/123471
dc.language.isoeng
dc.relation.ispartofMolecular Simulation
dc.relation.ispartofjcr1.449
dc.relation.ispartofsjr0,571
dc.rights.accessRightsAcesso restrito
dc.sourceCurrículo Lattes
dc.subjectTopologycal analysisen
dc.subjectQuantum chemicalen
dc.titleQuantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)en
dc.typeArtigo
unesp.author.lattes9613088203057046
unesp.author.lattes9848311210578810
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt
unesp.departmentBioquímica e Tecnologia Químicapt

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