The interplay and the formation of σ-hole in the π···LiX and pseudo-π···LiX (X = F, Cl and CN) lithium bonds involving unsaturated and homocyclic hydrocarbons

摘要: Abstract A theoretical study at the level of density functional theory and ab initio correlation calculations was carried out in order to better understand intermolecular properties π∙∙∙Li pseudo-π∙∙∙Li interactions formed between C2H2, C2H4 or C3H6 LiX (X = F, Cl CN). The extremely high values lithium bond energies followed by red-shifts blue-shifts are cornerstone these systems, although magnitude σ-hole Li–X agrees with interaction strength profile. atomic charge on Li-atom had be also analyzed because this parameter is mandatory assure formation. Ideally, predicted variations occupancy p-orbitals F, C elements. Lastly, energy decomposition analyses provided a suitable explanation for frequency shifts red blue according exchange calculation.