| Autor: |
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Hassan A. A. Abuelliel, Nayra A. M. Moussa, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Mohamed K. Abd El-Rahman, Eslam Dabbish, Tamer Shoeib |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
|
| Zdroj: |
Royal Society Open Science, Vol 10, Iss 12 (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2054-5703 |
| DOI: |
10.1098/rsos.231362 |
| Popis: |
σ-Hole and lone-pair (lp)-hole interactions of aerogen oxides with Lewis bases (LB) were comparatively inspected in terms of quantum mechanics calculations. The ZOn ⋯ LB complexes (where Z = Kr and Xe, n = 1, 2, 3 and 4, and LB = NH3 and NCH) showed favourable negative interaction energies. The complexation features were explained in light of σ-hole and lp-hole interactions within optimum distances lower than the sum of the respective van der Waals radii. The emerging findings outlined that σ-hole interaction energies generally enhanced according to the following order: KrO4 ⋯ < KrO⋯ < KrO3⋯ < KrO2⋯LB and XeO4⋯ < XeO⋯ < XeO2⋯ < XeO3⋯LB complexes with values ranging from –2.23 to –12.84 kcal mol−1. Lp-hole interactions with values up to –5.91 kcal mol−1 were shown. Symmetry-adapted perturbation theory findings revealed the significant contributions of electrostatic forces accounting for 50–65% of the total attractive forces within most of the ZOn⋯LB complexes. The obtained observations would be useful for the understanding of hole interactions, particularly for the aerogen oxides, with application in supramolecular chemistry and crystal engineering. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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