A new copper(II)-based layered coordination polymer: Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT)

Abstract

In this contribution, a 1D-copper(II) coordination polymer, [Cu(L)(H2O)2]n (1), was synthesised by employing the Schiff base {4-[(2-hydroxy-3-methoxy-benzylidene)-amino]-benzoic acid} (H2L), which was derived from o-vanillin and 4-aminobenzoic acid. The polymer was identified by various analytical techniques, namely elemental analysis, infrared spectroscopy (IR), thermogravimetry (TGA) and powder X-ray diffraction (PXRD). The structure of 1 was also established by single crystal X-ray crystallography, which revealed a 1D helical chain structure. Topological simplifications of 1 shows sql underlying net. Temperature dependent magnetic susceptibility measurements exhibited paramagnetic behaviour with antiferromagnetic exchange interactions between the Cu(II) ions, mediated by H-bonds. The obtained magnetic result was further correlated by DFT combined with the broken-symmetry formalism (BS-DFT).