مشخصات پژوهش

The interplay between M-πinteraction and pnicogen bonds in the [M…π…PH2X] complexes (M=Li, Na, K; π =C4H4N2; X=F,Cl) at theB3lyp/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 allstudied complexes. Generally, our calculations reveal thatthe interaction M with π increasesthe interactionbetween π with [PH2X]in the [M…π…PH2X] complexes (M=Li, Na, K; π = C4H4N2; X=F,Cl).The comparison ofthe calculated interaction energiesΔEint of these complexes indicates that ΔEelstathas the major contribution in ΔEint.