Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?

Autores
Angelina, Emilio Luis; Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, halogen bonding (XB) and hydrogen bonding (HB) complexes were studied with the aim of analyzing the variation of the total electronic energy density H(rb) with the interaction strengthening. The calculations were performed at the MP2/6-311++G(2d,2p) level of approximation. To explain the nature of such interactions, the atoms in molecules theory (AIM) in conjunction with reduced variational space self-consistent field (RVS) energy decomposition analysis were carried out. Based on the local virial theorem, an equation to decompose the total electronic energy density H(rb) in two energy densities, (-G(rb)) and 1/4Lap rho(rb), was derived. These energy densities were linked with the RVS interaction energy components. Through the connection between both decomposition schemes, it was possible to conclude that the decrease in H(rb) with the interaction strengthening observed in the HB as well as the XB complexes, is mainly due to the increase in the attractive electrostatic part of the interaction energy and in lesser extent to the increase in its covalent character, as is commonly considered.
Fil: Angelina, Emilio Luis. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina
Fil: Duarte, Darío Jorge Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto Multidisciplinario de Investigación Biológica de San Luis; Argentina. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina
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. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina
Materia
Aim
Energy Decomposition
Hydrogen/ Halogen Bonds
Rvs
Total Electron Energy Density
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/4372
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/4372
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?Angelina, Emilio LuisDuarte, Darío Jorge RobertoPeruchena, Nelida MariaAimEnergy DecompositionHydrogen/ Halogen BondsRvsTotal Electron Energy Densityhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this work, halogen bonding (XB) and hydrogen bonding (HB) complexes were studied with the aim of analyzing the variation of the total electronic energy density H(rb) with the interaction strengthening. The calculations were performed at the MP2/6-311++G(2d,2p) level of approximation. To explain the nature of such interactions, the atoms in molecules theory (AIM) in conjunction with reduced variational space self-consistent field (RVS) energy decomposition analysis were carried out. Based on the local virial theorem, an equation to decompose the total electronic energy density H(rb) in two energy densities, (-G(rb)) and 1/4Lap rho(rb), was derived. These energy densities were linked with the RVS interaction energy components. Through the connection between both decomposition schemes, it was possible to conclude that the decrease in H(rb) with the interaction strengthening observed in the HB as well as the XB complexes, is mainly due to the increase in the attractive electrostatic part of the interaction energy and in lesser extent to the increase in its covalent character, as is commonly considered.Fil: Angelina, Emilio Luis. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; ArgentinaFil: Duarte, Darío Jorge Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto Multidisciplinario de Investigación Biológica de San Luis; Argentina. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; ArgentinaFil: Peruchena, Nelida Maria. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; ArgentinaSpringer2013-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/4372Angelina, Emilio Luis; Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?; Springer; Journal of Molecular Modeling; 19; 5; 5-2013; 2097-21061610-2940enginfo:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007/s00894-012-1674-yinfo:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-012-1674-yinfo:eu-repo/semantics/altIdentifier/issn/1610-2940info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:53:39Zoai:ri.conicet.gov.ar:11336/4372instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:53:39.766CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
title Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
spellingShingle Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
Angelina, Emilio Luis
Aim
Energy Decomposition
Hydrogen/ Halogen Bonds
Rvs
Total Electron Energy Density
title_short Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
title_full Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
title_fullStr Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
title_full_unstemmed Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
title_sort Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
dc.creator.none.fl_str_mv Angelina, Emilio Luis
Duarte, Darío Jorge Roberto
Peruchena, Nelida Maria
author Angelina, Emilio Luis
author_facet Angelina, Emilio Luis
Duarte, Darío Jorge Roberto
Peruchena, Nelida Maria
author_role author
author2 Duarte, Darío Jorge Roberto
Peruchena, Nelida Maria
author2_role author
author
dc.subject.none.fl_str_mv Aim
Energy Decomposition
Hydrogen/ Halogen Bonds
Rvs
Total Electron Energy Density
topic Aim
Energy Decomposition
Hydrogen/ Halogen Bonds
Rvs
Total Electron Energy Density
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, halogen bonding (XB) and hydrogen bonding (HB) complexes were studied with the aim of analyzing the variation of the total electronic energy density H(rb) with the interaction strengthening. The calculations were performed at the MP2/6-311++G(2d,2p) level of approximation. To explain the nature of such interactions, the atoms in molecules theory (AIM) in conjunction with reduced variational space self-consistent field (RVS) energy decomposition analysis were carried out. Based on the local virial theorem, an equation to decompose the total electronic energy density H(rb) in two energy densities, (-G(rb)) and 1/4Lap rho(rb), was derived. These energy densities were linked with the RVS interaction energy components. Through the connection between both decomposition schemes, it was possible to conclude that the decrease in H(rb) with the interaction strengthening observed in the HB as well as the XB complexes, is mainly due to the increase in the attractive electrostatic part of the interaction energy and in lesser extent to the increase in its covalent character, as is commonly considered.
Fil: Angelina, Emilio Luis. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina
Fil: Duarte, Darío Jorge Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico San Luis. Instituto Multidisciplinario de Investigación Biológica de San Luis; Argentina. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina
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. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina
description In this work, halogen bonding (XB) and hydrogen bonding (HB) complexes were studied with the aim of analyzing the variation of the total electronic energy density H(rb) with the interaction strengthening. The calculations were performed at the MP2/6-311++G(2d,2p) level of approximation. To explain the nature of such interactions, the atoms in molecules theory (AIM) in conjunction with reduced variational space self-consistent field (RVS) energy decomposition analysis were carried out. Based on the local virial theorem, an equation to decompose the total electronic energy density H(rb) in two energy densities, (-G(rb)) and 1/4Lap rho(rb), was derived. These energy densities were linked with the RVS interaction energy components. Through the connection between both decomposition schemes, it was possible to conclude that the decrease in H(rb) with the interaction strengthening observed in the HB as well as the XB complexes, is mainly due to the increase in the attractive electrostatic part of the interaction energy and in lesser extent to the increase in its covalent character, as is commonly considered.
publishDate 2013
dc.date.none.fl_str_mv 2013-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/4372
Angelina, Emilio Luis; Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?; Springer; Journal of Molecular Modeling; 19; 5; 5-2013; 2097-2106
1610-2940
url http://hdl.handle.net/11336/4372
identifier_str_mv Angelina, Emilio Luis; Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?; Springer; Journal of Molecular Modeling; 19; 5; 5-2013; 2097-2106
1610-2940
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007/s00894-012-1674-y
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-012-1674-y
info:eu-repo/semantics/altIdentifier/issn/1610-2940
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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