Abstract
Water soluble mono-cationic copper(II) complex of the general formula [Cu(NO2-phen)(2)Br]Br, (NO2-phen = 5-nitro-1.10-phenantholine) was prepared in good yield under ultrasonic irradiation. The desired complex was isolated as a bromide salt and identified by MS, EA, UV-Vis., TG/DTA, FT-IR and XRD. The single-crystal X-ray diffraction and Hirschfield analysis revealed a square pyramidal distorted geometry around the Cu(II) center. The geometry of the [Cu(NO2-phen)(2)Br](+) complex was fully optimized with ab-initio methods and (DFT/B3LYP) density functional theory, then structural parameters were compared to the XRD data. The solvatochromism of [Cu(NO2-phen)(2)Br]Br complex was investigated in several polar solvents. Absorption and viscosity titration studies concluded that the [Cu(NO2-phen)(2)Br]Br complex is a very good CT-DNA binder.