Supramolecular and theoretical perspectives of 2,2′:6′,2′′-terpyridine based Ni(ii) and Cu(ii) complexes: on the importance of C–H⋯Cl and π⋯π interactions

Abstract

Two new complexes [Ni(L)Cl(H₂O)₂]Cl (complex 1) and [Cu(L)Cl₂] (complex 2) [L = 2,2′:6′,2′′ terpyridine] have been synthesized and characterized by single crystal X-ray analysis. The noncovalent interactions and supramolecular assemblies observed in the crystal packing of both complexes have been described focusing on non-traditional C–H⋯Cl and ‘traditional’ O–H⋯Cl hydrogen bonding interactions along with π⋯π interactions. A DFT study has been carried out to analyze the π⋯π, hydrogen bonding interactions with their rationalization and characterization using molecular electrostatic potential (MEP) surfaces and NCI plot computational tools.