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Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
dc.contributor.author | Buralli, Gabriel Jesús | |
dc.contributor.author | Duarte, Darío J. R. | |
dc.contributor.author | Peruchena, Nélida María | |
dc.contributor.author | Alkorta, Ibon | |
dc.date.accessioned | 2021-05-12T19:00:19Z | |
dc.date.available | 2021-05-12T19:00:19Z | |
dc.date.issued | 2017 | |
dc.identifier.citation | 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. | es |
dc.identifier.issn | 1439-4235 | es |
dc.identifier.uri | http://repositorio.unne.edu.ar/handle/123456789/27923 | |
dc.description.abstract | 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. | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | Wiley VCH Verlag | es |
dc.rights | openAccess | es |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ | es |
dc.source | Chemphyschem, 2017, vol. 18, no. 33, p. 3498-3503. | es |
dc.subject | Lewis acids | es |
dc.subject | Lewis bases | es |
dc.subject | Noncovalent interactions | es |
dc.title | Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers | es |
dc.type | Artículo | es |
unne.affiliation | Fil: Buralli, Gabriel Jesús. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. | es |
unne.affiliation | Fil: Duarte, Darío J. R. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. | es |
unne.affiliation | Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. | es |
unne.affiliation | Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España. | es |
unne.journal.pais | Alemania | es |
unne.journal.ciudad | Alemania | es |
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