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- Title
Synthesis, Crystal Structure and Comparative DFT Studies of a 1D Ni(II) Polymeric Complex of 2-Hydroxypyridine-N-oxide.
- Authors
Makhyoun, Mohamed; Palmer, Rex; Soayed, Amina; Refaat, Heba; Basher, Dina
- 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), β = 79.55(3) and γ = 81.17(3). 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.
- Subjects
CRYSTAL structure; HYDROXYPYRIDINES; X-ray diffraction; MAGNETIC moments; THERMOGRAVIMETRY
- Publication
Journal of Chemical Crystallography, 2016, Vol 46, Issue 6/7, p269
- ISSN
1074-1542
- Publication type
Article
- DOI
10.1007/s10870-016-0656-9