مهدی اسرافیلی دیزجی

An ab initio study is performed on O3Z•••NCM•••NCX (Z=Ar, Kr, Xe; M=H, Li; X= H, F and CH3) complexes to investigate cooperativity effects between aerogen and hydrogen or lithium bonding interactions in these systems. To understand the cooperative effects, a detailed analysis of the binding distances, interaction energies and bonding properties is performed on these complexes. The results indicate that all Z•••N and H/Li•••N binding distances in the ternary complexes are shorter than those of corresponding binary systems. For a given M or X, cooperative energies increase as Z= Xe > Kr > Ar. Moreover, O3Z•••NCLi•••NCX complexes exibit a larger cooperative energy than O3Z•••NCH•••NCX ones. The noncovalent interaction (NCI) index analysis indicates that the formation of a H/Li···N interaction in the ternary complexes shifts the location of the spike associated with the Z···N interaction towards the negative λ2ρ values. This indicates that NCI analysis can be regarded as a useful tool for the study of cooperative effects between two different noncovalent interactions. Also, cooperative effects in O3Z•••NCM•••NCX complexes make a decrease in 14N nuclear quadrupole coupling constants of NCH or NCLi molecule.