Concerning the Role of <i>σ</i>-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands
The structure, stability, and bonding character of some exemplary <i>L</i>Ar and <i>L</i>-ArBeO (<i>L</i> = He, Ne, Ar, N<sub>2</sub>, CO, F<sub>2</sub>, Cl<sub>2</sub>, ClF, HF, HCl, NH<sub>3</sub>) were investigate...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-07-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/15/4477 |
| _version_ | 1827686411774459904 |
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| author | Stefano Borocci Felice Grandinetti Nico Sanna |
| author_facet | Stefano Borocci Felice Grandinetti Nico Sanna |
| author_sort | Stefano Borocci |
| collection | DOAJ |
| description | The structure, stability, and bonding character of some exemplary <i>L</i>Ar and <i>L</i>-ArBeO (<i>L</i> = He, Ne, Ar, N<sub>2</sub>, CO, F<sub>2</sub>, Cl<sub>2</sub>, ClF, HF, HCl, NH<sub>3</sub>) were investigated by MP2 and coupled-cluster calculations, and by symmetry-adapted perturbation theory. The nature of the stabilizing interactions was also assayed by the method recently proposed by the authors to classify the chemical bonds in noble-gas compounds. The comparative analysis of the <i>L</i>Ar and <i>L</i>-ArBeO unraveled geometric and bonding effects peculiarly related to the <i>σ</i>-hole at the Ar atom of ArBeO, including the major stabilizing/destabilizing role of the electrostatic interactionensuing from the negative/positive molecular electrostatic potential of <i>L</i> at the contact zone with ArBeO. The role of the inductive and dispersive components was also assayed, making it possible to discern the factors governing the transition from the (mainly) dispersive domain of the <i>L</i>Ar, to the <i>σ</i>-hole domain of the <i>L</i>-ArBeO. Our conclusions could be valid for various types of non-covalent interactions, especially those involving <i>σ</i>-holes of respectable strength such as those occurring in ArBeO. |
| first_indexed | 2024-03-10T09:10:47Z |
| format | Article |
| id | doaj.art-16b433c4462e4efcadf7164582bbacc3 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T09:10:47Z |
| publishDate | 2021-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-16b433c4462e4efcadf7164582bbacc32023-11-22T05:58:41ZengMDPI AGMolecules1420-30492021-07-012615447710.3390/molecules26154477Concerning the Role of <i>σ</i>-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple LigandsStefano Borocci0Felice Grandinetti1Nico Sanna2Dipartimento per la Innovazione nei Sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, L.go dell’Università, s.n.c., 01100 Viterbo, ItalyDipartimento per la Innovazione nei Sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, L.go dell’Università, s.n.c., 01100 Viterbo, ItalyDipartimento per la Innovazione nei Sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, L.go dell’Università, s.n.c., 01100 Viterbo, ItalyThe structure, stability, and bonding character of some exemplary <i>L</i>Ar and <i>L</i>-ArBeO (<i>L</i> = He, Ne, Ar, N<sub>2</sub>, CO, F<sub>2</sub>, Cl<sub>2</sub>, ClF, HF, HCl, NH<sub>3</sub>) were investigated by MP2 and coupled-cluster calculations, and by symmetry-adapted perturbation theory. The nature of the stabilizing interactions was also assayed by the method recently proposed by the authors to classify the chemical bonds in noble-gas compounds. The comparative analysis of the <i>L</i>Ar and <i>L</i>-ArBeO unraveled geometric and bonding effects peculiarly related to the <i>σ</i>-hole at the Ar atom of ArBeO, including the major stabilizing/destabilizing role of the electrostatic interactionensuing from the negative/positive molecular electrostatic potential of <i>L</i> at the contact zone with ArBeO. The role of the inductive and dispersive components was also assayed, making it possible to discern the factors governing the transition from the (mainly) dispersive domain of the <i>L</i>Ar, to the <i>σ</i>-hole domain of the <i>L</i>-ArBeO. Our conclusions could be valid for various types of non-covalent interactions, especially those involving <i>σ</i>-holes of respectable strength such as those occurring in ArBeO.https://www.mdpi.com/1420-3049/26/15/4477<i>σ</i>-holebonding analysisnoble-gas chemistrynon-covalent complexesSAPT analysis |
| spellingShingle | Stefano Borocci Felice Grandinetti Nico Sanna Concerning the Role of <i>σ</i>-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands Molecules <i>σ</i>-hole bonding analysis noble-gas chemistry non-covalent complexes SAPT analysis |
| title | Concerning the Role of <i>σ</i>-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands |
| title_full | Concerning the Role of <i>σ</i>-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands |
| title_fullStr | Concerning the Role of <i>σ</i>-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands |
| title_full_unstemmed | Concerning the Role of <i>σ</i>-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands |
| title_short | Concerning the Role of <i>σ</i>-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands |
| title_sort | concerning the role of i σ i hole in non covalent interactions insights from the study of the complexes of arbeo with simple ligands |
| topic | <i>σ</i>-hole bonding analysis noble-gas chemistry non-covalent complexes SAPT analysis |
| url | https://www.mdpi.com/1420-3049/26/15/4477 |
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