Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers

Autores
Buralli, Gabriel Jesús; Duarte, Darío Jorge Roberto; Peruchena, Nélida María; Alkorta, Ibon
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Fil: Buralli, Gabriel Jesús. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España.
High-level quantum chemical calculations are performed to investigate C=Se···Se=C interactions. Bounded structures are found with binding energies between @4 and @7 kJmol@1. An energy decomposition analysis shows that dispersion is the more attractive term, and in all cases save one, the electrostatic interaction is attractive despite each selenium atom having a positive s-hole at the extension of the C=Se bond. The topological analysis of the molecular electrostatic potential and L(r)=@r21(r) function, and natural bond orbital analysis reveal that these particular Se···Se contacts can be considered to be quadruple Lewis acid–base interactions.
Fuente
Chemphyschem, 2017, vol. 18, no. 33, p. 3498-3503.
Materia
Lewis acids
Lewis bases
Noncovalent interactions
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Institución
Universidad Nacional del Nordeste
OAI Identificador
oai:repositorio.unne.edu.ar:123456789/27923
Acceder
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oai_identifier_str oai:repositorio.unne.edu.ar:123456789/27923
network_acronym_str RIUNNE
repository_id_str 4871
network_name_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
spelling Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimersBuralli, Gabriel JesúsDuarte, Darío Jorge RobertoPeruchena, Nélida MaríaAlkorta, IbonLewis acidsLewis basesNoncovalent interactionsFil: Buralli, Gabriel Jesús. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España.High-level quantum chemical calculations are performed to investigate C=Se···Se=C interactions. Bounded structures are found with binding energies between @4 and @7 kJmol@1. An energy decomposition analysis shows that dispersion is the more attractive term, and in all cases save one, the electrostatic interaction is attractive despite each selenium atom having a positive s-hole at the extension of the C=Se bond. The topological analysis of the molecular electrostatic potential and L(r)=@r21(r) function, and natural bond orbital analysis reveal that these particular Se···Se contacts can be considered to be quadruple Lewis acid–base interactions.Wiley VCH Verlag2017info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfBuralli, Gabriel Jesús, et al., 2017. Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers. Chemphyschem. Alemania: Wiley VCH Verlag, vol. 18, no. 33, p. 3498-3503. ISSN 1439-4235.1439-4235http://repositorio.unne.edu.ar/handle/123456789/27923Chemphyschem, 2017, vol. 18, no. 33, p. 3498-3503.reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)instname:Universidad Nacional del Nordesteenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Atribución-NoComercial-SinDerivadas 2.5 Argentina2025-11-06T10:10:29Zoai:repositorio.unne.edu.ar:123456789/27923instacron:UNNEInstitucionalhttp://repositorio.unne.edu.ar/Universidad públicaNo correspondehttp://repositorio.unne.edu.ar/oaiososa@bib.unne.edu.ar;sergio.alegria@unne.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:48712025-11-06 10:10:29.655Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordestefalse
dc.title.none.fl_str_mv Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
title Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
spellingShingle Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
Buralli, Gabriel Jesús
Lewis acids
Lewis bases
Noncovalent interactions
title_short Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
title_full Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
title_fullStr Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
title_full_unstemmed Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
title_sort Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
dc.creator.none.fl_str_mv Buralli, Gabriel Jesús
Duarte, Darío Jorge Roberto
Peruchena, Nélida María
Alkorta, Ibon
author Buralli, Gabriel Jesús
author_facet Buralli, Gabriel Jesús
Duarte, Darío Jorge Roberto
Peruchena, Nélida María
Alkorta, Ibon
author_role author
author2 Duarte, Darío Jorge Roberto
Peruchena, Nélida María
Alkorta, Ibon
author2_role author
author
author
dc.subject.none.fl_str_mv Lewis acids
Lewis bases
Noncovalent interactions
topic Lewis acids
Lewis bases
Noncovalent interactions
dc.description.none.fl_txt_mv Fil: Buralli, Gabriel Jesús. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España.
High-level quantum chemical calculations are performed to investigate C=Se···Se=C interactions. Bounded structures are found with binding energies between @4 and @7 kJmol@1. An energy decomposition analysis shows that dispersion is the more attractive term, and in all cases save one, the electrostatic interaction is attractive despite each selenium atom having a positive s-hole at the extension of the C=Se bond. The topological analysis of the molecular electrostatic potential and L(r)=@r21(r) function, and natural bond orbital analysis reveal that these particular Se···Se contacts can be considered to be quadruple Lewis acid–base interactions.
description Fil: Buralli, Gabriel Jesús. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
publishDate 2017
dc.date.none.fl_str_mv 2017
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 Buralli, Gabriel Jesús, et al., 2017. Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers. Chemphyschem. Alemania: Wiley VCH Verlag, vol. 18, no. 33, p. 3498-3503. ISSN 1439-4235.
1439-4235
http://repositorio.unne.edu.ar/handle/123456789/27923
identifier_str_mv Buralli, Gabriel Jesús, et al., 2017. Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers. Chemphyschem. Alemania: Wiley VCH Verlag, vol. 18, no. 33, p. 3498-3503. ISSN 1439-4235.
1439-4235
url http://repositorio.unne.edu.ar/handle/123456789/27923
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
dc.source.none.fl_str_mv Chemphyschem, 2017, vol. 18, no. 33, p. 3498-3503.
reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname:Universidad Nacional del Nordeste
reponame_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
collection Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname_str Universidad Nacional del Nordeste
repository.name.fl_str_mv Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordeste
repository.mail.fl_str_mv ososa@bib.unne.edu.ar;sergio.alegria@unne.edu.ar
_version_ 1848047931491352576
score 12.976206

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