Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

The synthesis and X-ray characterization of two new dinuclear Zn complexes using a tridentate N2O donor reduced Schiff base and acetate or azide as the anionic coligands with the formula [Zn2L2(OAc)(2)] (1) and [Zn2L2(N-3)(2)] (2) is described. The presence of acidic NH groups in the complexes, owing to the utilization of a reduced Schiff-based ligand and also strong H-bond acceptors (electron rich atoms from the anionic coligands), facilitates the formation of infinite 1D assemblies governed by H-bonding interactions in the solid state. These assemblies have been analysed energetically using density functional theory (DFT) calculations and several computational tools (symmetry adapted perturbation theory (SAPT), molecular electrostatic potential (MEP) surfaces, quantum theory of atoms in molecules (QTAIM) and non-covalent interaction index (NCI) plot analyses).

Automated summary

The synthesis and X-ray characterization of two new dinuclear Zn complexes using a tridentate N2O donor reduced Schiff base and acetate or azide as the anionic coligands have been described. The complexes form infinite 1D assemblies governed by H-bonding interactions in the solid state. The assemblies have been energetically analyzed using density functional theory (DFT) calculations and several computational tools.