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dc.contributor.author
Duarte, Darío Jorge Roberto
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dc.contributor.author
Sosa, Gladis L.
dc.contributor.author
Peruchena, Nelida Maria
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dc.date.available
2016-11-29T20:29:15Z
dc.date.issued
2013-05
dc.identifier.citation
Duarte, Darío Jorge Roberto; Sosa, Gladis L.; Peruchena, Nelida Maria; Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis; Springer; Journal Of Molecular Modeling; 19; 5; 5-2013; 2035-2041
dc.identifier.issn
1610-2940
dc.identifier.uri
http://hdl.handle.net/11336/8471
dc.description.abstract
In this work we investigate the nature of the Cl···N interactions in complexes formed between substituted ammonium [NHn(X3-n) (with n=0, 1, 2, 3 and X= −CH3, −F] as Lewis bases and F−Cl molecule as Lewis acid. They have been chosen as a study case due to the wide range of variation of their binding energies, BEs. Møller-Plesset [MP2/6-311++G(2d,2p)] calculations show that the BEs for this set of complexes lie in the range from 1.27 kcal/mol (in F−Cl···NF3) to 27.62 kcal/mol [in F−Cl···N(CH3)3]. The intermolecular distribution of the electronic charge density and their L(r)=−¼∇2ρ(r) function have been investigated within the framework of the atoms in molecules (AIM) theory. The intermolecular interaction energy decomposition has also been analyzed using the reduced variational space (RVS) method. The topological analysis of the L(r) function reveals that the local topological properties measured at the (3,+1) critical point [in L(r) topology] are good descriptors of the strength of the halogen bonding interactions. The results obtained from energy decomposition analysis indicate that electrostatic interactions play a key role in these halogen bonding interactions. These results allow us to establish that, when the halogen atom is bonded to a group with high electron-withdrawing capacity, the electrostatic interaction between the electron cloud of the Lewis base and the halogen atom unprotected nucleus of the Lewis acid produces the formation and determines the geometry of the halogen bonded complexes. In addition, a good linear relationship has been established between: the natural logarithm of the BEs and the electrostatic interaction energy between electron charge distribution of N atom and nucleus of Cl atom, denoted as Ve-n(N,Cl) within the AIM theory.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Aim
dc.subject
Charge Density
dc.subject
Halogen Bond
dc.subject
Laplacian
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-11-23T18:19:09Z
dc.journal.volume
19
dc.journal.number
5
dc.journal.pagination
2035-2041
dc.journal.pais
Alemania
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dc.journal.ciudad
Berlin
dc.description.fil
Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina
dc.description.fil
Fil: Sosa, Gladis L.. Universidad Tecnologica Nacional. Facultad Reg.resistencia. Departamento de Ingenieria Quimica. Laboratorio de Quimica Teorica y Experimental; Argentina
dc.description.fil
Fil: Peruchena, Nelida Maria. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
Journal Of Molecular Modeling
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007/s00894-012-1624-8
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://dx.doi.org/10.1007/s00894-012-1624-8
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