Synthesis, Crystal Structure and Theoretical Calculations of a Copper(Ⅱ) Coordination Polymer Assembled by 4,4'-Oxydibenzoic Acid and 1,4-Bis(Imidazol-1-ylmethyl)-Benzene Ligands

摘要

A new Cu(Ⅱ) coordination polymer based on 4,4'-oxydibenzoic acid (H_2oba) and 1,4-bis(imidazol-1-ylmethyl)benzene (bix), namely, [Cu(oba)(bix)]_n•2nH_2O, has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single crystal X-ray diffraction analysis, elemental analyses, IR spectroscopy and UV spectrum. Compound 1 shows a two-dimensional network structure. The intermolecular C-H…O hydrogen bonding and π-π stacking interactions extend the compound 1 into three-dimensional supramo-lecular architectures and play an important role in stabilizing compound 1. In addition, natural bond orbital analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Cu(Ⅱ) ion.