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
- Institución
- Universidad Nacional del Nordeste
- OAI Identificador
- oai:repositorio.unne.edu.ar:123456789/27923
Ver los metadatos del registro completo
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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 Argentina2025-10-16T10:07:39Zoai: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:48712025-10-16 10:07:39.731Repositorio 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_ |
1846146010165805056 |
score |
12.712165 |