The use of C1 symmetry imidazole-carboxylate building block and auxiliary acetate co-ligand for assembly of a 2D wave-like zinc(II) coordination polymer: experimental and theoretical study.

We report the synthesis and characterization of a two-dimensional Zn(II) coordination polymer employing a ligand with a biphenyl core containing imidazole and carboxylate groups in the presence of acetate moieties as bridging molecules. The obtained [ZnLAc]n was structurally characterized via X-ray, FTIR, TGA, PXRD, SEM and EDX analyses. Computer-aided calculations based on density functional theory (DFT) were employed to assess the optimal conformational geometries of both the starting ligand and the Zn(II) complex. Computational results were compared with the experimental data, disclosing a reasonable agreement. Comparisons between the single-crystal structures and the calculated optimized geometries of the molecular entities are discussed. In addition, the time-dependent DFT method (TD-DFT) was applied to assess the first excited state of the ligand and complex. [ABSTRACT FROM AUTHOR]