Syntheses, Crystal Structures and NBO Calculation of Two New Zn(II)/Co(II) Coordination Polymers

Two new Zn(II)/Co(II) coordination polymers, [Zn1.5(pmda)(OH)(bipy)]2n·2nH2O (1) and [Co(pmda)(bib)]n (2) (H2pmda = 4,4′-[1,2-phenylenebis(methyleneoxy)]dibenzoic acid, bipy = 4,4′-bipyridine, bib = 1,4-bis(imidazol-1-yl)-butane), have been prepared under hydrothermal conditions. Their structure were determined by single-crystal X-ray diffraction analysis, and further characterized by elemental analysis, IR spectra TG, and powder X-ray diffraction analysis. Complexes 1 and 2 both exhibit two-dimensional network structures and the intermolecular hydrogen bonding, π-π stacking interactions extend them into 3D supramolecular architectures, which play an important role in stabilizing them. The solid-state luminescent property of 1 and 2 were characterized and the results revealed that they exhibit fascinating photoluminescence properties. In addition, the sensing property of only 1 has been examined briefly. The quantum-chemical calculations of complex 1 have been performed on ‘molecular fragments’ extracted from the crystal structure using the PBE0/LANL2DZ method built in Gaussian 16 Program.