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    Synthesis, crystal structure and comparative DFT studies of a 1D Ni(II) polymeric complex of 2-Hydroxypyridine-N-oxide

    Makhyoun, M.A. and Palmer, Rex and Soayed, A.A. and Refaat, H.M. and Basher, D.E. (2016) Synthesis, crystal structure and comparative DFT studies of a 1D Ni(II) polymeric complex of 2-Hydroxypyridine-N-oxide. Journal of Chemical Crystallography 46 (6-7), pp. 269-279. ISSN 1074-1542.

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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.

    Metadata

    Item Type: Article
    School: Birkbeck Schools and Departments > School of Science > Biological Sciences
    Depositing User: Administrator
    Date Deposited: 14 Dec 2016 11:47
    Last Modified: 14 Dec 2016 11:47
    URI: http://eprints.bbk.ac.uk/id/eprint/17632

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