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Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond

The structure, stability, and bonding situation of some exemplary noble gas-silicon cations were investigated at the MP2/aVTZ level of theory. The explored species include the mono-coordinated NgSiX(3)(+) (Ng = He-Rn; X = H, F, Cl) and NgSiF(2)(2+) (Ng = He-Rn), the di-coordinated Ar(2)SiX(3)(+) (X...

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Autores principales: Borocci, Stefano, Grandinetti, Felice, Sanna, Nico
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9323317/
https://www.ncbi.nlm.nih.gov/pubmed/35889465
http://dx.doi.org/10.3390/molecules27144592
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author Borocci, Stefano
Grandinetti, Felice
Sanna, Nico
author_facet Borocci, Stefano
Grandinetti, Felice
Sanna, Nico
author_sort Borocci, Stefano
collection PubMed
description The structure, stability, and bonding situation of some exemplary noble gas-silicon cations were investigated at the MP2/aVTZ level of theory. The explored species include the mono-coordinated NgSiX(3)(+) (Ng = He-Rn; X = H, F, Cl) and NgSiF(2)(2+) (Ng = He-Rn), the di-coordinated Ar(2)SiX(3)(+) (X = H, F, Cl), and the “inserted” FNgSiF(2)(+) (Ng = Kr, Xe, Rn). The bonding analysis was accomplished by the method that we recently proposed to assay the bonding situation of noblegas compounds. The Ng-Si bonds are generally tight and feature a partial contribution of covalency. In the NgSiX(3)(+), the degree of the Ng-Si interaction mirrors the trends of two factors, namely the polarizability of Ng that increases when going from Ng = He to Ng = Rn, and the Lewis acidity of SiX(3)(+) that decreases in the order SiF(3)(+) > SiH(3)(+) > SiCl(3)(+). For the HeSiX(3)(+), it was also possible to catch peculiar effects referable to the small size of He. When going from the NgSiF(3)(+) to the NgSiF(2)(2+), the increased charge on Si promotes an appreciable increase inthe Ng-Si interaction, which becomes truly covalent for the heaviest Ng. The strength of the bond also increases when going from the NgSiF(3)(+) to the “inserted” FNgSiF(2)(+), likely due to the cooperative effect of the adjacent F atom. On the other hand, the ligation of a second Ar atom to ArSiX(3)(+) (X = H, F, Cl), as to form Ar(2)(SiX(3)(+)), produces a weakening of the bond. Our obtained data were compared with previous findings already available in the literature.
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spelling pubmed-93233172022-07-27 Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond Borocci, Stefano Grandinetti, Felice Sanna, Nico Molecules Article The structure, stability, and bonding situation of some exemplary noble gas-silicon cations were investigated at the MP2/aVTZ level of theory. The explored species include the mono-coordinated NgSiX(3)(+) (Ng = He-Rn; X = H, F, Cl) and NgSiF(2)(2+) (Ng = He-Rn), the di-coordinated Ar(2)SiX(3)(+) (X = H, F, Cl), and the “inserted” FNgSiF(2)(+) (Ng = Kr, Xe, Rn). The bonding analysis was accomplished by the method that we recently proposed to assay the bonding situation of noblegas compounds. The Ng-Si bonds are generally tight and feature a partial contribution of covalency. In the NgSiX(3)(+), the degree of the Ng-Si interaction mirrors the trends of two factors, namely the polarizability of Ng that increases when going from Ng = He to Ng = Rn, and the Lewis acidity of SiX(3)(+) that decreases in the order SiF(3)(+) > SiH(3)(+) > SiCl(3)(+). For the HeSiX(3)(+), it was also possible to catch peculiar effects referable to the small size of He. When going from the NgSiF(3)(+) to the NgSiF(2)(2+), the increased charge on Si promotes an appreciable increase inthe Ng-Si interaction, which becomes truly covalent for the heaviest Ng. The strength of the bond also increases when going from the NgSiF(3)(+) to the “inserted” FNgSiF(2)(+), likely due to the cooperative effect of the adjacent F atom. On the other hand, the ligation of a second Ar atom to ArSiX(3)(+) (X = H, F, Cl), as to form Ar(2)(SiX(3)(+)), produces a weakening of the bond. Our obtained data were compared with previous findings already available in the literature. MDPI 2022-07-19 /pmc/articles/PMC9323317/ /pubmed/35889465 http://dx.doi.org/10.3390/molecules27144592 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Borocci, Stefano
Grandinetti, Felice
Sanna, Nico
Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
title Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
title_full Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
title_fullStr Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
title_full_unstemmed Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
title_short Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
title_sort noble gas—silicon cations: theoretical insights into the nature of the bond
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9323317/
https://www.ncbi.nlm.nih.gov/pubmed/35889465
http://dx.doi.org/10.3390/molecules27144592
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