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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorCormanich, Rodrigo A.-
Autor(es): dc.creatorSantiago, Régis T.-
Autor(es): dc.creatorLa Porta, Felipe A.-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorRittner, Roberto-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorAndres, Juan-
Autor(es): dc.creatorLongo, Elson-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2021-03-10T21:51:07Z-
Data de disponibilização: dc.date.available2021-03-10T21:51:07Z-
Data de envio: dc.date.issued2015-05-15-
Data de envio: dc.date.issued2015-05-15-
Data de envio: dc.date.issued2015-
Fonte completa do material: dc.identifierhttp://www.tandfonline.com/doi/abs/10.1080/08927022.2014.904514-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/123471-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/123471-
Descrição: dc.descriptionWe 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.-
Formato: dc.format600-609-
Idioma: dc.languageen-
Relação: dc.relationMolecular Simulation-
Relação: dc.relation1.449-
Relação: dc.relation0,571-
Direitos: dc.rightsclosedAccess-
Palavras-chave: dc.subjectTopologycal analysis-
Palavras-chave: dc.subjectQuantum chemical-
Título: dc.titleQuantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)-
Tipo de arquivo: dc.typelivro digital-
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