Citation: PAN Ya-Ru, SUN Ming, LI Xiu-Mei. Synthesis, Crystal Structure and Theoretical Calculations of a Nickel(II) Coordination Polymer Assembled by 4,4'-Oxydibenzoic Acid and 1,3-Bis(imidazol-1-ylmethyl)-benzene Ligands[J]. Chinese Journal of Structural Chemistry, ;2015, 34(5): 710-718. doi: 10.14102/j.cnki.0254-5861.2011-0557 shu

Synthesis, Crystal Structure and Theoretical Calculations of a Nickel(II) Coordination Polymer Assembled by 4,4'-Oxydibenzoic Acid and 1,3-Bis(imidazol-1-ylmethyl)-benzene Ligands

1.
a Faculty of Chemistry, Tonghua Normal University, Tonghua 134002, China;
2.
b College of Plant Science, Jilin Agriculture Science and Technology College, Jilin 132101, China

Received Date: 3 November 2014
Available Online: 29 January 2015
Fund Project: the Science and Technology Research Projects of the Education Office of Jilin Province (No.2013.384) (201205080)

A new metal-organic coordination polymer [Ni(oba)(mbix)(H₂O)]_n·nH₂O (H₂oba=4,4'-oxydibenzoic acid, mbix=1,3-bis(imidazol-1-ylmethyl)-benzene) 1 has been hydrothermally synthesized and structurally characterized by elemental analysis, IR, TG, UV and single-crystal X-ray diffraction. Green crystals crystallize in the triclinic system, space group P1 with a=10.1915(18), b=11.415(2), c=12.314(2)Å, α=74.263(3), β=84.545(2), γ=74.369(3)°, V=1327.6(4) Å, C₂₈H₂₆N₄NiO₇, M_r=589.24, D_c=1.474 g/cm³, F(000)=612, Z=2, μ(MoKα)=0.786 mm^-1, the final R=0.0332 and wR=0.0869 for 4622 observed reflections (I>2σ(I)). The structure of 1 exhibits a one-dimensional chain-like structure. In addition, natural bond orbital (NBO) analysis was performed by the PBE0/LANL2DZ method in Gaussian 03 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Ni(II) ion.
- nickel(II) complex,
- 4,4'-oxydibenzoic acid,
- crystal structure,
- natural bond orbital
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