Hole interactions of aerogen oxides with Lewis bases: an insight into σ-hole and lone-pair-hole interactions.
R Soc Open Sci
; 10(12): 231362, 2023 Dec.
Article
in En
| MEDLINE
| ID: mdl-38094266
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⯠< KrO2â¯LB and XeO4⯠< XeO⯠< XeO2⯠< XeO3â¯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 ZOnâ¯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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
R Soc Open Sci
Year:
2023
Document type:
Article
Affiliation country:
Egypt