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dc.contributor.authorBuralli, Gabriel J.
dc.contributor.authorPetelski, Andre N.
dc.contributor.authorPeruchena, Nélida M.
dc.contributor.authorSosa, Gladis L.
dc.contributor.authorDuarte, Darío J. R.
dc.date.accessioned2021-05-12T19:38:57Z
dc.date.available2021-05-12T19:38:57Z
dc.date.issued2017
dc.identifier.citationBuralli, Gabriel J., et al., 2017. Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction. Molecules. Basilea: Molecular Diversity Preservation International, vol. 22, no. 11, p. 1-14. ISSN 1420-3049.es
dc.identifier.urihttp://repositorio.unne.edu.ar/handle/123456789/27925
dc.description.abstractIn the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X X lateral contacts affect the electrostatic or covalent nature of the X N interactions are explored at the CCSD(T)/aug-cc-pVTZ level and in the framework of the quantum theory of atoms in molecules (QTAIM). Calculations show that relatively strong XBs have been found with interaction energies lying between 􀀀41 and 􀀀90 kJ mol􀀀1 for chlorine complexes, and between 􀀀56 and 􀀀113 kJ mol􀀀1 for bromine complexes. QTAIM parameters reveal that in these complexes: (i) local (kinetics and potential) energy densities measure the ability that the system has to concentrate electron charge density at the intermolecular X N region; (ii) the delocalization indices [ (A,B)] and the exchange contribution [VEX(X,N)] of the interacting quantum atoms (IQA) scheme, could constitute a quantitative measure of the covalence of these molecular interactions; (iii) both classical electrostatic and quantum exchange show high values, indicating that strong ionic and covalent contributions are not mutually exclusive.es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherMolecular Diversity Preservation Internationales
dc.rightsopenAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/es
dc.sourceMolecules, 2017, vol. 22, no. 11, p. 1-14.es
dc.subjectHalogen bondes
dc.subjectCovalencees
dc.subjectMultiple bondses
dc.subjectQTAIMes
dc.subjectIQA schemees
dc.titleMulticenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interactiones
dc.typeArtículoes
unne.affiliationFil: Buralli, Gabriel J. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.es
unne.affiliationFil: Petelski, Andre N. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.es
unne.affiliationFil: Petelski, Andre N. Universidad Tecnológica Nacional. Facultad Regional Resistencia; Argentina.es
unne.affiliationFil: Peruchena, Nélida M. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.es
unne.affiliationFil: Sosa, Gladis L. Universidad Tecnológica Nacional. Facultad Regional Resistencia; Argentina.es
unne.affiliationFil: Duarte, Darío J. R. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.es
unne.journal.paisSuizaes
unne.journal.ciudadBasileaes
unne.ISSN-e1420-3049es


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