Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41188
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dc.creatorCormanich, Rodrigo A.-
dc.creatorSantiago, Régis T.-
dc.creatorLa Porta, Felipe A.-
dc.creatorFreitas, Matheus P.-
dc.creatorRittner, Roberto-
dc.creatorCunha, Elaine F. F. da-
dc.creatorAndres, Juan-
dc.creatorLongo, Elson-
dc.creatorRamalho, Teodorico C.-
dc.date.accessioned2020-05-24T23:00:22Z-
dc.date.available2020-05-24T23:00:22Z-
dc.date.issued2015-
dc.identifier.citationCORMANICH, R. A. et al. Quantum chemical topological analysis of hydrogen bonding in HX... HX and CH3X... HX dimers (X = Br, Cl, F). Molecular Simulation, [S.l.], v. 41, n. 7, p. 600-609, 2015. DOI: 10.1080/08927022.2014.904514.pt_BR
dc.identifier.urihttps://www.tandfonline.com/doi/abs/10.1080/08927022.2014.904514pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41188-
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.pt_BR
dc.languageen_USpt_BR
dc.publisherTaylor & Francispt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceMolecular Simulationpt_BR
dc.subjectHydrogen bondpt_BR
dc.subjectElectrostatic interactionpt_BR
dc.subjectTopological analysispt_BR
dc.subjectDonor-acceptor systemspt_BR
dc.titleQuantum chemical topological analysis of hydrogen bonding in HX... HX and CH3X... HX dimers (X = Br, Cl, F)pt_BR
dc.typeArtigopt_BR
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