XRD/DFT/HSA-interactions in Cu(II)Cl/phen/ß-diketonato complex: Physicochemical, solvatochromism, thermal and DNA-binding analysis

Abstract

This work proceeding with novel neutral water soluble complex of kind [CuCl(O–O)(N–N)], [where O–O = ß-diketone, 4,4,4-trifluoro-1-phenylbutane-1,3-dione (dione) and N–N = 1,10-phenanthroline (phen)] preparation and identification. The structure of complex together with the DFT-optimization indicated a slightly distorted square-pyramidal geometry surround the copper (II) atom with Cu–Cl bond elongated. Theoretical Hirshfeld surface (HSA) and Molecular Electrostatic Potential (MEP) analysis tougher with the Exp. XDR-crystal packing supported the formation of non-classical Cph-F ….H H-bonds. The prepared complex was molecularly identified based on: elemental analyses, conductivity measurement, UV–Vis., MS, HSA, FT-IR, and TG/DTG. The solvatochromism behaviors of the complex in several polar solvents like: DMSO, MeOH, H2O, and DMF were evaluated; the solvents effect on the complex structure fluxionality was explained via Guttmann’s relation. Absorption, viscosity and melting temperature investigations reflected the desired complex as a honorable CT-DNA coordinator.