Exploration of CH⋯π interactions involving the π-system of pseudohalide coligands in metal complexes of a Schiff-base ligand

摘要: A series of four mononuclear Schiff-base complexes, namely, [Zn(L)(NCS)2] (1), [Zn(L)(N3)2] (2), [Cu(L)(NCS)2] (3) and [Ni (L)(2bpy)(NCS)](ClO4) (4), [where L = N,N-dimethyl-N′-(phenyl-pyridin-2-yl-methylene)-ethane-1,2-diamine 2bpy 2-benzoylpyridine] were synthesized with the aim investigating role different non-covalent weak interactions responsible for crystal packing complexes. All them structurally characterised by X-ray diffraction analysis. In addition to conventional CH3⋯π π⋯π interactions, importance unconventional C–H⋯π in compounds 1–4 was investigated means Hirshfeld surface analysis DFT calculations. these π-system (electron donor) is provided pseudohalide coligands. The formed depend on nature (N3, NCO, NCS or NCSe) as demonstrated molecular electrostatic potential Additionally, we have explored photophysical properties Finally, combined a search Cambridge Structural Database energy calculations analyse rare ambidentate behaviour SCN within same complex.