Back to Search
Start Over
Hole interactions of aerogen oxides with Lewis bases: an insight into σ-hole and lone-pair-hole interactions
- Source :
- Royal Society Open Science, Vol 10, Iss 12 (2023)
- Publication Year :
- 2023
- Publisher :
- The Royal Society, 2023.
-
Abstract
- 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.
Details
- Language :
- English
- ISSN :
- 20545703
- Volume :
- 10
- Issue :
- 12
- Database :
- Directory of Open Access Journals
- Journal :
- Royal Society Open Science
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.63c048c208014badbd698e092f6aaba3
- Document Type :
- article
- Full Text :
- https://doi.org/10.1098/rsos.231362