Influence of M-π interaction on the N…P pnicogen bonds in [M … π … PH2X] complexes (M=Li, Na, K; π=C4H4N2; X=F, Cl)

The interplay between M-π interaction and pnicogen bonds in the [M…π…PH2X] complexes (M=Li, Na, K; π = C4H4N2; X=F, Cl) at the B3lyp/6-311++G** and MP2/Def2-SVP levels has been studied. Energy decomposition analysis (EDA) has been used to understand the nature of interactions in the all studied complexes. Generally, our calculations reveal that the interaction M with π increases the interaction between π with [PH2X] in the [M…π…PH2X] complexes (M=Li, Na, K; π = C4H4N2; X=F, Cl). The comparison of the calculated interaction energies ΔEint of these complexes indicates that ΔEelstat has the major contribution in ΔEint.