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

Ismail Warad; Firas F Awwadi; Malak Daqqa; Anas Al Ali; Taher S Ababneh; Tareq M A AlShboul; Taghreed M A Jazzazi; Fuad Al-Rimawi; Taibi Ben Hadda; Yahia N Mabkhot

doi:10.1016/j.jphotobiol.2017.04.017

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

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

Authors

Affiliations

¹ Department of Chemistry, Science College, An-Najah National University, P.O. Box 7, Nablus, Palestine. Electronic address: warad@najah.edu.
² Department of Chemistry, The University of Jordan, Amman 11942, Jordan.
³ Department of Chemistry, Science College, An-Najah National University, P.O. Box 7, Nablus, Palestine.
⁴ Department of Chemistry and Chemical Technology, Tafila Technical University, Tafila, Jordan.
⁵ Department of Chemistry, Yarmouk University, Irbid, Jordan.
⁶ Chemistry Department, Faculty of Science and Technology, Al-Quds University, P.O. Box 20002, Al-Quds, Palestine.
⁷ LCM Laboratory, Sciences Faculty, Mohammed Premier University, Oujda 60000, Morocco.
⁸ Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 1451, Saudi Arabia.

PMID: 28475937
DOI: 10.1016/j.jphotobiol.2017.04.017

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.

MeSH terms

Animals
Cattle
Coordination Complexes / chemistry*
Copper / chemistry*
Copper / metabolism
Crystallography, X-Ray
DNA / chemistry
DNA / metabolism
Isomerism
Molecular Conformation
Nitrogen Oxides / chemistry
Phenanthrolines / chemistry
Solvents / chemistry*
Spectrophotometry, Ultraviolet
Spectroscopy, Fourier Transform Infrared

Substances

Coordination Complexes
Nitrogen Oxides
Phenanthrolines
Solvents
Copper
DNA
calf thymus DNA