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

Hema, M. K. and Warad, Ismail and Karthik, C. S. and Zarrouk, Abdelkader and Kumara, Karthik and Pampa, K. J. and Mallu, P. and Lokanath, N. K. (2020) XRD/DFT/HSA-interactions in Cu(II)Cl/phen/beta-diketonato complex: Physicochemical, solvatochromism, thermal and DNA-binding analysis. Journal of Molecular Structure, 1210. ISSN 1872-8014

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Abstract

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.

Item Type:	Article
Uncontrolled Keywords:	Copper(II); Solvatochromism; DFT; XRD; DNA-Binding; Thermal
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	Mr Umendra uom
Date Deposited:	20 Feb 2021 05:29
Last Modified:	20 Feb 2021 05:29
URI:	http://eprints.uni-mysore.ac.in/id/eprint/15564

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