Synthesis, Crystal Structure, and Theoretical Calculations of Two Cobalt, Nickel Coordination Polymers with 5-Nitroisophthalic Acid and Bis(imidazol) Ligands

摘要

Two new complexes [Co(NIPH)(bimb)(H2O)](n) (1) and [Ni(NIPH)(mbix)](n) (2) (H2NIPH = 5-nitroisophthalic acid, bimb = 1,4-bis(imidazol-1-yl)butane, mbix = 1,3-bis(imidazol-1-ylmethyl)benzene) have been hydrothermally synthesised and structurally characterised by elemental analysis, IR spectroscopy, thermogravimetric analysis, UVspectroscopy, and single-crystal X-ray diffraction. Complex 1 exhibits a two-dimensional (2D) network, which was stabilised through O-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen-bonding interactions. Complex 2 shows a two-dimensional (2D) network structure, which was further extended into a three-dimensional supramolecular structure through C-H center dot center dot center dot O hydrogen bonds and pi-pi interactions. Moreover, we analysed the natural bond orbital (NBO) using the PBE0/LANL2DZ method in the Gaussian 03 program. The calculation results indicated the obvious covalent interactions between the coordinated atoms and the Co-II or Ni-II ion.