This article presents a theoretical study of the molecular properties of trimolecular clusters of CnHm∙∙∙HCN∙∙∙HX formed by the ϖ∙∙∙H and n∙∙∙H hydrogen bonds. The interaction strengths of these interactions are in line with the variations in s-character, and independently, the red-shift rise whether stronger or weaker bound systems are carried out. This behavior was justified via NBO analysis and supported by Bent´s rule, wherein the greater variations in s-character of X are in good agreement with larger red-shifts and vice-versa. To conclude, the refinement of the supermolecule approach and NBO binding energies also corroborate in this regard.
hydrogen bonds; BH and HLYP; Bent´s rule
