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. 2017 Jun:171:9-19.
doi: 10.1016/j.jphotobiol.2017.04.017. Epub 2017 Apr 25.

New isomeric Cu(NO2-phen)2Br]Br complexes: Crystal structure, Hirschfeld surface, physicochemical, solvatochromism, thermal, computational and DNA-binding analysis

Ismail Warad  1 , Firas F Awwadi  2 , Malak Daqqa  3 , Anas Al Ali  3 , Taher S Ababneh  4 , Tareq M A AlShboul  4 , Taghreed M A Jazzazi  5 , Fuad Al-Rimawi  6 , Taibi Ben Hadda  7 , Yahia N Mabkhot  8
Affiliations

New isomeric Cu(NO2-phen)2Br]Br complexes: Crystal structure, Hirschfeld surface, physicochemical, solvatochromism, thermal, computational and DNA-binding analysis

Ismail Warad et al. J Photochem Photobiol B. 2017 Jun.

Abstract

Water soluble mono-cationic copper(II) complex of the general formula [Cu(NO2-phen)2Br]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)2Br]+ 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)2Br]Br complex was investigated in several polar solvents. Absorption and viscosity titration studies concluded that the [Cu(NO2-phen)2Br]Br complex is a very good CT-DNA binder.

Keywords: Cu(II) complexes; DFT; DNA-binding; Solvatochromism; XRD.

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