Experimental and theoretical investigation of the structure and spectral characteristics of bis(4-aza-9-fluorenone)dibromocopper(II)

The molecular and crystal structure of bis(4-aza-9-fluorenone) dibromocopper(II) [CuL2Br2] was determined by X-ray diffraction. The organic molecule is coordinated in the monodentate fashion with participation of lone electron pairs of heterocyclic nitrogen atoms of 4-aza-9-fluorenone. The coordination unit parameters were calculated by DFT with PBE functional. The Cu-Br and Cu-N coordination bonds are covalent, the electron pairs of the ligand are transferred to the vacant orbitals of the central ion. The computational methods adequately reproduce the structure of the IR spectrum of the complex. © Pleiades Publishing, Ltd., 2010.