One-dimensional chain constructed via H-bonding and π-π stacking interactions based on the building block of NiL2·0.5Me2CO (HL=N-(8-quinolyl)salicylaldimine): Synthesis, crystal structure, magnetic property and DFT calculation

A compound, NiL2·0.5Me2CO (1), was synthesized and structurally characterized. In crystal of 1, the solvent molecule of Me2CO lies on a 2-fold axis, and the Ni(II) ion was coordinated by two tridente ligands and the core of NiN4O2 shows a distortedly octahedral coordination geometry. Two molecules of NiL2 form a π-dimer and which further connect with each other via H-bonding interaction. The H-bonding interactions between adjacent π-dimers link them into 1D chain. The investigation of magnetic susceptibility measurements indicated that the magnetic coupling interaction within a π-dimer is very weak and the zero-field-splitting dominates the magnetic behavior. DFT calculation revealed that the unpaired electrons in NiL2 mostly localizes on Ni(II) ion and does not delocalize to the ligands, which lead the two molecules within a π-dimer to possess weak magnetic coupling interaction via π⋯π stacking interaction of ligands that consists with the analysis of the magnetic properties.