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

DOI: 10.1007/s10870-016-0656-9 DOI Help

Authors: Mohamed A. Makhyoun (Alexandria University) , Rex A. Palmer (, Birkbeck College, London) , Amina A. Soayed (Alexandria University) , Heba M. Refaat (Alexandria University) , Dina E. Basher (Alexandria University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Chemical Crystallography , VOL 46 , PAGES 269 - 279

State: Published (Approved)
Published: July 2016
Diamond Proposal Number(s): 5787

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.

Subject Areas: Chemistry, Biology and Bio-materials, Physics


Instruments: I02-Macromolecular Crystallography

Added On: 15/08/2016 11:08

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