The influence of cation-π and anion-π interactions on the strength and nature of N⋯H hydrogen bond

The influence of cation-π and anion-π interactions on the strength and nature of N⋯H hydrogen bond has been investigated by quantum chemical calculations in s-triazine⋯(HF)3 complex. Ab initio calculations were performed at MP2(FC)/6-311++G(d,p) level of theory. The natural bond orbital (NBO) analysis and the Bader’s quantum theory of atoms in molecules (AIMs) were also used to elucidate the interaction characteristics of these complexes. Some bonding parameters were calculated by natural resonance theory (NRT) to investigate the changes in the geometrical parameters upon complexion. The N⋯H hydrogen bonds can be putted in the categories weak to medium in investigated systems. In addition, both proper and improper hydrogen bonds, which depend on the charge/radius of ion, are seen among interactions.