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Is σ-hole an electronic exchange channel in YX⋯CO interactions?
dc.contributor.author | Duarte, Darío J. R. | |
dc.contributor.author | Buralli, Gabriel Jesús | |
dc.contributor.author | Peruchena, Nélida María | |
dc.date.accessioned | 2021-05-12T18:44:34Z | |
dc.date.available | 2021-05-12T18:44:34Z | |
dc.date.issued | 2018 | |
dc.identifier.citation | Duarte, Darío J. R., Buralli, Gabriel Jesús y Peruchena, Nélida María, 2018. Is σ-hole an electronic exchange channel in YX⋯CO interactions. Chemical Physics Letters. Amsterdam: Elsevier Science, vol. 710, p. 113-117. ISSN 0009-2614. | es |
dc.identifier.issn | 0009-2614 | es |
dc.identifier.uri | http://repositorio.unne.edu.ar/handle/123456789/27922 | |
dc.description.abstract | A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the stabilizing effect that arises from the Pauli exclusion principle is more important than the electrostatic interactions. In addition, the stabilizing terms of the LMOEDA scheme increase with the σ-hole magnitude, being the exchange term the most affected one, followed by electrostatics, polarization and dispersion components. The PAEM function measured on the X⋯C interatomic interaction line gives a measure of the covalence of these interactions. | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | Elsevier Science | es |
dc.rights | openAccess | es |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ | es |
dc.source | Chemical Physics Letters, 2018, vol. 710, p. 113-117. | es |
dc.subject | Energy decomposition analysis | es |
dc.subject | Lewis acid base interactions | es |
dc.subject | Halogen bond | es |
dc.title | Is σ-hole an electronic exchange channel in YX⋯CO interactions? | es |
dc.type | Artículo | 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: Buralli, Gabriel Jesús. 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.journal.pais | Países Bajos | es |
unne.journal.ciudad | Amsterdam | es |
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