Ab initio analysis explores σ-hole interactions of IF5 and XeF4O with Lewis bases and anions, suggesting key molecular behaviors.
Interactions of hypervalent IF 5 and XeF 4 O molecules within the square pyramidal geometry via σ-hole site with Lewis bases (LB = NH 3 and NCH) and anions (X − = F − , Cl − , Br − , and I − ) were comparatively investigated using ab initio methods.
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Ibrahim et al. (2025) studied this question.
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