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The σ-hole and π-hole of the protonated 2-halogenated imidazolium cation (XC3H4N2+; X = F, Cl, Br, I) were investigated and analyzed. The monomers of (CH3)3SiY(Y=F, Cl, Br, I), considered as the Lewis base, were combined with the σ-hole and π-hole of XC3H4N2+ to form the σ-hole and π-hole interactions in the bimolecular complexes (CH3)3SiY · · · XC3H4N2+ and (CH3)3SiY · · · C3(X)H4N2+(X/Y=F, Cl, Br,...
The second-order Møller–lesset perturbation theory (MP2) calculations have been performed to investigate the cooperativity between the σ-hole and π-hole interactions in the ClO···XONO2/XONO···NH3 (X = Cl, Br, I) complexes. The σ-holes and π-holes have been found on the outer surfaces of XONO2/XONO: the σ-hole is outside the halogen atoms approximately along the extension of X–O bond, and the π-hole...
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