Citation: JIANG Da-Yu, SUI Wei, LI Xiu-Mei, LIU Bo, WANG Qing-Wei, PAN Ya-Ru. Synthesis, Crystal Structure and Theoretical Calculations of a Zinc(Ⅱ) Coordination Polymer Assembled by Pyrazine-2,3-dicarboxylic Acid and Bis(imidazol) Ligands[J]. Chinese Journal of Structural Chemistry, ;2016, 35(4): 505-513. doi: 10.14102/j.cnki.0254-5861.2011-0977 shu

Synthesis, Crystal Structure and Theoretical Calculations of a Zinc(Ⅱ) Coordination Polymer Assembled by Pyrazine-2,3-dicarboxylic Acid and Bis(imidazol) Ligands

JIANG Da-Yu ^a ,
SUI Wei ^a ,
LI Xiu-Mei ^b ,
LIU Bo ^a ,
WANG Qing-Wei ^a ,
PAN Ya-Ru ^b

1.
a Key Laboratory of Preparation and Applications of Environmental Friendly Materials(Jilin Normal University), Ministry of Education, Siping, Jilin 136000, China;
2.
b Faculty of Chemistry, Tonghua Normal University, Tonghua 134002, China

Received Date: 15 September 2015
Available Online: 9 December 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[Zn(pzdc)(mbix)]_n·nH₂O (H₂pzdc=pyrazine-2,3-dicarboxylic acid, mbix=1,3-bis(imidazol-1-ylmethyl)-benzene) 1 has been hydrothermally synthesized and structurally characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. Yellow crystals crystallize in monoclinic system, space group P2₁/n with a=8.5519(6), b=14.8764(10), c=16.4108(11) Å, β=103.4520(10)°, V=2030.5(2) Å³, C20H18N6O5Zn, M_r=487.77, D_c=1.596 g/cm³, F(000)=1000, Z=4, μμ(MoKα)=1.257 mm^-1, the final R=0.0260 and wR=0.0706 for 3445 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 Zn(Ⅱ) ion.
- Zn(Ⅱ) complex,
- pyrazine-2,3-dicarboxylic acid,
- crystal structure,
- natural bond orbital
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