Hydrothermal Processing,Characterization and Theoretical Calculations of a Copper（Ⅱ） Compound with 1,10-Phenanthroline Derivative Ligand：2-（4-Methoxyphenyl）-1H-imidazo4,5-f1,10 Phenanthroline

摘要

The metal-organic compound [Cu（MOPIP）2（OH）2] 1（MOPIP = 2-（4-methoxy-phenyl）-1H-imidazo[4,5-f][1,10] phenanthroline） was hydrothermally synthesized and structurally characterized by elemental analysis,Fourier-transformed infrared spectroscopy,thermogravimetric analysis,single-crystal X-ray diffraction and theoretical calculations in Gaussian 03.In the crystal structure,the copper（Cu） atoms are tetra-coordinated with four different nitrogen atoms from two different MOPIP ligands,and the Cu atom is one of the five vertexes of the tetrahedron.Presumably due to the steric bulk of the phenyl ligands,compound 1 adopts a slightly distorted tetrahedral configuration.Moreover,it exhibits a zero-dimensional structure with Cu-MOPIP as the building units.Natural Bond Orbital（NBO） analysis was performed by using the NBO method built in Gaussian 03 Program.The calculation results showed a covalent interaction between the coordinated atoms and Cu（Ⅱ） ion.