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

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 electro...

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Detalles Bibliográficos
Autores principales: Buralli, Gabriel Jesús, Duarte, Darío Jorge Roberto, Peruchena, Nélida María, Alkorta, Ibon
Formato: Artículo
Lenguaje:Inglés
Publicado: Wiley VCH Verlag 2021
Materias:
Lewis acids
Lewis bases
Noncovalent interactions
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27923
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27923
record_format dspace
spelling I48-R184-123456789-279232025-03-06T11:08:23Z Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers Buralli, Gabriel Jesús Duarte, Darío Jorge Roberto Peruchena, Nélida María Alkorta, Ibon Lewis acids Lewis bases Noncovalent interactions 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. 2021-05-12T19:00:19Z 2021-05-12T19:00:19Z 2017 Artículo 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 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Wiley VCH Verlag Chemphyschem, 2017, vol. 18, no. 33, p. 3498-3503.
institution Universidad Nacional del Nordeste
institution_str I-48
repository_str R-184
collection RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
language Inglés
topic Lewis acids
Lewis bases
Noncovalent interactions
spellingShingle Lewis acids
Lewis bases
Noncovalent interactions
Buralli, Gabriel Jesús
Duarte, Darío Jorge Roberto
Peruchena, Nélida María
Alkorta, Ibon
Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
topic_facet Lewis acids
Lewis bases
Noncovalent interactions
description 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.
format Artículo
author Buralli, Gabriel Jesús
Duarte, Darío Jorge Roberto
Peruchena, Nélida María
Alkorta, Ibon
author_facet Buralli, Gabriel Jesús
Duarte, Darío Jorge Roberto
Peruchena, Nélida María
Alkorta, Ibon
author_sort Buralli, Gabriel Jesús
title Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
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
publisher Wiley VCH Verlag
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27923
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AT peruchenanelidamaria simultaneousoccurrenceofquadruplelewisacidbaseinteractionsbetweenseleniumatomsinselenocarbonyldimers
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