Abstract:σ-Hole and
lone-pair (lp)-hole interactions within σ-hole···σ-hole,
σ-hole···lp-hole, and lp-hole···lp-hole
configurations were comparatively investigated on the pnicogen···pnicogen
homodimers (PCl
3
)
2
, for the first time, under
field-free conditions and the influence of the external electric field
(EEF). The electrostatic potential calculations emphasized the impressive
versatility of the examined PCl
3
monomers to participate
in σ-hole a… Show more
“…Results of M06-2X/6-311++G(d,p) in terms of distances and energies were also similar to the previously reported result in M05-2X/6-311++G(d,p) level. 8 Another study demonstrated the presence of an lp-hole in PCl 3 and the interactions between their dimers, 29 reporting “σ-hole···lp-hole” and “lp-hole···lp-hole” complexes. But again, the P⋯P distance was significantly higher than the sum of van der Waals radii, making it very unlikely that the lp-hole is involved in the formation of an electrostatically/charge-transfer driven hole interaction.…”
Most of the experimental and theoretical work in hole interactions (HIs) is mainly focused on exploiting the nature and characteristics of σ and π-holes. In this perspective, we focus our...
“…Results of M06-2X/6-311++G(d,p) in terms of distances and energies were also similar to the previously reported result in M05-2X/6-311++G(d,p) level. 8 Another study demonstrated the presence of an lp-hole in PCl 3 and the interactions between their dimers, 29 reporting “σ-hole···lp-hole” and “lp-hole···lp-hole” complexes. But again, the P⋯P distance was significantly higher than the sum of van der Waals radii, making it very unlikely that the lp-hole is involved in the formation of an electrostatically/charge-transfer driven hole interaction.…”
Most of the experimental and theoretical work in hole interactions (HIs) is mainly focused on exploiting the nature and characteristics of σ and π-holes. In this perspective, we focus our...
“…The pace of this work continues to accelerate even today. 33–39 Over the years, the investigations of these interactions have moved beyond halogen atoms, hence the development of analogous chalcogen or pnicogen bonds which engender robust study. 36,40–44…”
In the investigated complexes, the metal atom acts as a Lewis base, with the occupied dz2 orbital serving as the source of charge transferred to the Lewis acid.
σ-, lp-, and π-hole site-based interactions within the ZO3/ZF2⋯NH3 and ⋯NCH complexes (where Z = Ar, Kr, and Xe) were studied using various ab initio computations.
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