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Synthesis, Crystal Structure and Comparative DFT Studies of a 1D Ni(II) Polymeric Complex of 2-Hydroxypyridine-N-oxide

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Abstract

A novel Nickel (II) complex of 2-hydroxypyridine-N-oxide has been prepared and characterized by X-ray crystal structure analysis, FT-IR, UV spectra and thermogravimetry. The X-ray diffraction study reveals that the nickel complex is a 1D linear polymer in space group Pī with a = 6.250(1), b = 8.746(2), c = 9.462(2) Å, α = 81.76(3)o, β = 79.55(3)o and γ = 81.17(3)o. Two nickel ions are present in the unit cell related by the crystallographic centre of symmetry at ½ ½ ½. There are two different short non-bonded Ni to Ni separations in the polymeric structure: 3.454 and 3.467 Å respectively. Both room temperature magnetic moment measurements, and theoretical calculations are in favor of a simple paramagnetic system. As a complementary study, plane wave pseudopotential DFT calculations were performed, utilizing eight different XC functionals. The PBE and PBE0 functionals reproduce well the X-ray crystal structure of the complex, while the HSE functional gives a band gap which corresponds reasonably to the experimentally estimated value. The results of antimicrobial properties and thermal analysis of the complex are also reported.

Graphical Abstract

The preparation, crystallization and X-ray analysis of a novel 1D polymeric Nickel (II) complex of 2-hydroxypyridine-N-oxide and its characterization by FT-IR, UV spectra, thermogravimetry and possible therapeutics via antimicrobial studies are described.

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Acknowledgments

We are grateful to Dr. Carina M. C. Lobley, Dr. Anna J. Warren and Professor Thomas Sorensen, Diamond Light Source Ltd, Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, UK, for help initially in providing the I(hkl) data used in this study.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Alexandria University, P.O.Box 426, Ibrahimia, Alexandria, 21321, Egypt

    Mohamed A. Makhyoun, Amina A. Soayed, Heba M. Refaat & Dina E. Basher

  2. Department of Crystallography, Biochemical Sciences, Birkbeck College, Malet Street, London, WC1E7HX, UK

    Rex A. Palmer

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  1. Mohamed A. Makhyoun
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  2. Rex A. Palmer
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  3. Amina A. Soayed
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Correspondence to Rex A. Palmer.

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Makhyoun, M.A., Palmer, R.A., Soayed, A.A. et al. Synthesis, Crystal Structure and Comparative DFT Studies of a 1D Ni(II) Polymeric Complex of 2-Hydroxypyridine-N-oxide. J Chem Crystallogr 46, 269–279 (2016). https://doi.org/10.1007/s10870-016-0656-9

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  • DOI: https://doi.org/10.1007/s10870-016-0656-9

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