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A novel metal-organic complex Cu(p-FBA)2(phen)(H2O) (p-FBA = p-fluorobenzoic acid,phen = 1,10-phenanthroline) has been synthesized and structurally characterized by X-ray single-crystal diffraction,elemental analysis and IR spectra. The crystal belongs to triclinic,space group P1 with a = 7.8043(7),b = 10.4069(9),c = 14.3658(13) ,α = 105.3170(10),β = 96.877(2),γ = 96.7580(10)o,V = 1103.56(17) 3,Mr = 539.96,Z = 2,Dc = 1.625 g/cm3,μ = 1.050 mm-1,F(000) = 550,the final R = 0.0324 and wR = 0.0952. In the crystal,the structure consists of discrete molecules containing a five-coordinate copper(Ⅱ ) in a distorted square pyramidal configuration. Intramolecular O-H···O hydrogen bonds,weak intermolecular C-H···O hydrogen bonds and π-π stacking link the molecules into a one-dimensional chain structure. The study on the title complex has been performed with quantum chemistry calculation by means of G03W package on the Lanl2dz basis set. The stabilities of the complex together with the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.
A novel metal-organic complex Cu (p-FBA) 2 (phen) (H2O) (p-FBA = p- fluorobenzoic acid, phen = 1,10-phenanthroline) has been synthesized and structurally characterized by X-ray single-crystal The crystal belongs to triclinic space group P1 with a = 7.8043 (7), b = 10.4069 (9), c = 14.3658 (13) , α = 105.3170 (10), β = 96.877 (2), γ = 96.7580 (10) o, V = 1103.56 (17) 3, Mr = 539.96, Z = 2, Dc = 1.625 g / cm3, μ = 1.050 mm-1, the final R = 0.0324 and wR = 0.0952. In the crystal, the structure consists of discrete molecules containing a five-coordinate copper (II) in a distorted square pyramidal configuration. Intramolecular OH ··· O hydrogen bonds, weak intermolecular CH ·· The study on the title complex has been performed with quantum chemistry calculation by means of G03W package on the Lanl2 dz basis set. The stabilities of the complex together w ith the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.