Synthesis, Crystal Structure, Physical Properties and Theoretical Calculations of a New One-Dimensional Ni(II) Coordination Polymer Constructed by 1,10-Phenanthroline Derivative Ligand and Sulfate

A new Ni(II) coordination polymer constructed by 1,10-phenanthroline derivative 2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1, 10]phenanthroline (L) and inorganic sulfate anion, namely, [Ni(L)(SO4)(H2O)2]n (1), has been successfully synthesized under hydrothermal condition. In compound 1, each sulfate functions in bidentate bridging coordination mode and links two Ni(II) atoms to generate a one-dimensional chain structure. The adjacent chains are joined together by aromatic π–π interactions between L ligands to yield a two-dimensional supramolecular layer. The O–H···O and N–H···O hydrogen bonding interactions between sulfate oxygen atoms, coordination water molecules and nitrogen atoms of L ligands further stabilize the two-dimensional supramolecular architecture of 1. Moreover, the magnetic property of 1 was investigated. In addition, natural bond orbital analysis was performed by the B3LYP/LANL2DZ method in Gaussian 09 Program. The calculation results show the obvious covalent interaction between the coordinated atoms and Ni(II) ion.