Synthesis of a zinc(II) complex with hexadentate N4S2donor thioether ligand: X-ray structure, DNA binding study and DFT computation

作者：Mondal Apurba Sau; Jana Mahendra Sekhar; Manna Chandan Kumar^*; Naskar Rahul; Mondal Tapan Kumar^*

来源：Journal of Molecular Structure, 2018, 1164: 94.

DOI：10.1016/j.molstruc.2018.03.038

• Dft and tddft calculations
• DNA binding studies
• Electronic spectrum
• Fluorescence titrations
• Single crystal X-ray analysis
• Spectroscopic technique
• Thioether ligands
• Zinc complex

A new zinc(II) complex, [Zn(L)](ClO4) with hexadentate N4S2donor azo-thioether ligand (HL) was synthesized and characterized by several spectroscopic techniques. The structure was confirmed by single crystal X-ray analysis. The interaction of the complex with CT DNA was investigated by UV–vis method and binding constant is found to be 6.6 ×104M−1. Competitive binding titration with ethidium bromide (EB) by fluorescence titration method reveals that the complex efficiently displaces EB from EB-DNA system and the Stern-Volmer dynamic quenching constant, Ksvis found to be 2.6 ×104M−1. DFT and TDDFT calculations were carried out to interpret the electronic structure and electronic spectra of the complex.