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

This work proceeding with novel neutral water soluble complex of kind CuCl(O-O)(N-N)], where O-O = beta-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 C-ph-F center dot center dot center dot 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. (C) 2020 Elsevier B.V. All rights reserved