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A combined experimental and theoretical approach to structure, magnetic properties and DNA binding affinity of a homodinuclear Cu(II) complex

Abstract

An antiferromagnetic homodinuclear Cu(II) complex of propanolamine, [Cu2(pa)2(OAc)2] (1) containing acetate auxiliary is crystallized out. The complex is characterized by spectral, X-ray crystallographic, magnetic and DFT/TD-DFT studies. Single crystal X-ray data reveal that 1 crystallizes in the triclinic system with P-1 space group with each Cu(II) ion adopting a four coordinated square planar geometry with [N,O,O,O] donor set. The two [Cu(CH3COO)(pa)]+ units are connected through two alkoxy groups of pa– ligand belonging to each unit forming a binuclear Cu(II) system with a bridging Cu1‒O1–Cu2 angle = 103.81° and an intradimer Cu⸱⸱⸱Cu distance = 3.022 Å. The experimental results of binding experiments of the present complex with DNA are in line with the theoretical ones. The auxiliary acetate group and the bridged pa– ligand facilitate the binding tendency of the complex with DNA in minor groove region (as confirmed by docking analysis) thereby forming stronger H-bonding interactions. The easy transfer of electron from HOMO of DNA to LUMO of the complex further supports a stronger binding interaction as confirmed by DFT analysis. Temperature variable magnetic studies (SQUID measurements) ascertain the presence of strong antiferromagnetic interactions (J = ‒222.4(2) cm‒1) existing between the two Cu(II) nuclei in a molecule and these interactions are further supported by theoretical studies. The larger Cu···Cu distance and Cu‒O‒Cu angle are the factors behind the antiferromagnetic exchange between the two Cu(II) centers. Thus, the present work establishes that fine tuning of structures in transition metal complexes could give rise to magnetically and biologically important molecules for future applications.

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Publication details

The article was received on 14 Jan 2019, accepted on 10 Apr 2019 and first published on 11 Apr 2019


Article type: Paper
DOI: 10.1039/C9NJ00228F
Citation: New J. Chem., 2019, Accepted Manuscript

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    A combined experimental and theoretical approach to structure, magnetic properties and DNA binding affinity of a homodinuclear Cu(II) complex

    M. N. Ahamad, M. Shahid, A. Ansari, M. Kumar, M. Ahmad, I. M. Khan, R. Uddin and R. Arif, New J. Chem., 2019, Accepted Manuscript , DOI: 10.1039/C9NJ00228F

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