Effect of substitution on the bonding in He dimer confined within dodecahedrane : A computational study
© 2020 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 41(2020), 28 vom: 30. Okt., Seite 2398-2405 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article QTAIM encapsulated complexes energy decomposition analysis non-covalent interaction structure and stability |
| Zusammenfassung: | © 2020 Wiley Periodicals LLC. The effect of substitution in the dodecahedrane (C20 H20 ) cage on bonding in the confined He dimer is analyzed. The HeHe distances inside the halogenated dodecahedrane C20 X20 (X = FBr) cages are found to be less than half of that in the free He dimer. Comparing the equilibrium structure of He2 C20 H20 with He2 @C20 X20 at ωB97XD/def2-TZVPP level, it is found that the He-He distances are relatively larger in the latter cases indicating the influence of halogen groups on the interaction between the cage and the trapped He pair. The viability of the He2 @C20 X20 complexes is reflected in the presence of a very high activation energy barrier against the thermochemically feasible dissociation process producing free He2 and C20 X20 . Quantum theory of atoms in molecules (QTAIM) approach reveals a partial covalent interaction between He pair |
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| Beschreibung: | Date Revised 16.09.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26403 |