-Comparison of σ/ π-hole aerogen-bonding interactions based on C2H4···NgOX2 (Ng = Kr, Xe; X = F, Cl, Br) complexes

σ-Hole, lone-pair-hole, and π-hole site-based interactions in aerogen-comprising complexes: a comparative study

“…In this context, the σ-hole and π-hole interactions in the case of KrF 2 O and XeF 2 O molecules have been extensively studied and outlined the electrostatic term as the most predominant contributor to the total interaction energies of their corresponding complexes. 46,54 On the other hand, in molecules such as NF 3 /PF 3 (ref. 55) and XeO 3 , 47 researchers comparatively examined the σ- and lp-hole site-based interactions occurring on the same atom, demonstrating the higher preference for σ-hole interactions when interacting with Lewis bases, as compared to other types of holes.…”

Sigma-Hole and Lone-Pair-Hole Site-Based Interactions of Seesaw Tetravalent Chalcogen-Bearing Molecules with Lewis Bases

“…Despite announcing the presence of numerous holes over the entity of different atoms, ,− the researchers triggered a precise inspection toward investigating the characteristics of sundry hole interactions over the surface of the same atom. Illustratively, the σ- and π-holes were thoroughly divulged over the aerogen atom of the KrF 2 O and XeF 2 O molecules. , Whereas in the case of the ZF 3 (i.e., Z = N and P) and XeO 3 molecules, σ- and lp-holes were comparatively inspected on the same atom. On the other hand, several studies demonstrated the opulent effect of the geometrical deformation on the σ-hole-containing molecules, which enabled the emergence of π-hole as in the case of ZF 2 C 6 H 5 (Z = P, As, Sb, Bi), TF 4 (T = Si, Ge, Sn, Pb), and YF 4 (Y = S, Se, Te, Po) molecular systems.…”

“…Illustratively, the σand π-holes were thoroughly divulged over the aerogen atom of the KrF 2 O and XeF 2 O molecules. 54,55 Whereas in the case of the ZF 3 (i.e., Z = N and P) 56 and XeO 3 57 molecules, σand lp-holes were comparatively inspected on the same atom. On the other hand, several studies demonstrated the opulent effect of the geometrical deformation on the σ-hole-containing molecules, which enabled the emergence of π-hole as in the case of ZF 2 C 6 H 5 (Z = P, As, Sb, Bi), 58 TF 4 (T = Si, Ge, Sn, Pb), 59 and YF 4 (Y = S, Se, Te, Po) 60 affirmations from those studies documented the higher preferentiality of σ-hole over the surface of the molecular systems to engage in interactions with LBs than other holes, either π-hole or lp-hole.…”

Hole interactions of aerogen oxides with Lewis bases: an insight into σ-hole and lone-pair-hole interactions

“…Previous work was limited to aerogen trioxide (ZO 3 , where Z = Kr or Xe) through their bonding sites, namely, σ-hole [41,[59][60][61] and lp-hole [61] sites. In a comparative study, the potentiality of the aerogen-bearing molecules to favourably interact via their σ-hole and π-hole sites with C 2 H 4 Lewis base was adequately addressed with further preferability demonstrated for the σ-hole based interactions [62]. The present study was accordingly dedicated to investigating the prospected hole interactions within ZO n ⋯ LB complexes (where Z = Kr and Xe, n = 1, 2, 3 and 4, and LB = NH 3 and NCH).…”

“…Previous work was limited to aerogen trioxide (ZO 3 , where Z = Kr or Xe) through their bonding sites, namely, σ-hole [ 41 , 59 – 61 ] and lp-hole [ 61 ] sites. In a comparative study, the potentiality of the aerogen-bearing molecules to favourably interact via their σ-hole and π-hole sites with C 2 H 4 Lewis base was adequately addressed with further preferability demonstrated for the σ-hole based interactions [ 62 ].…”