Citation: WANG Qing-Wei, SUN Ming, WANG Ya-Nan, QI Xiao-Fei, LI Xiu-Mei, LIU Bo. Synthesis, Crystal Structure and Theoretical Calculations of a New Two-dimensional Co(Ⅱ) Coordination Polymer Based on Oxalic Acid and Bis(imidazol) Ligands[J]. Chinese Journal of Structural Chemistry, ;2015, 34(3): 393-400. doi: 10.14102/j.cnki.0254-5861.2011-0452 shu

Synthesis, Crystal Structure and Theoretical Calculations of a New Two-dimensional Co(Ⅱ) Coordination Polymer Based on Oxalic Acid and Bis(imidazol) Ligands

a.
a. Key Laboratory of Preparation and Applications of Environmental Friendly Materials(Jilin Normal University), Ministry of Education, Siping, Jilin 136000, China;
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b. College of Plant Science, Jilin Agriculture Science and Technology College, Jilin 132101, China;
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c. Faculty of Chemistry, Tonghua Normal University, Tonghua, Jilin 134002, China

Received Date: 14 July 2014
Available Online: 5 January 2015
Fund Project: the Science and Technology Research Projects of the Education Office of Jilin Province (No. 2013. 384) (201205080)

A new Co(Ⅱ) coordination polymer has been successfully synthesized under hydrothermal conditions [Co(C₂O₄)(mbix)]_n (1, H₂C₂O₄=oxalic acid, mbix=1,3-bis(imidazol-1-ylmethyl)benzene). Its structure has been determined by elemental analyses, IR, UV spectroscopy and single-crystal X-ray diffraction analysis. Pink crystals crystallize in the triclinic system, space group P1 with a=8.8666(7), b=9.5859(8), c=10.8537(9)Å, α=67.6810(10), β=66.1260(10), γ=77.1300(10)°, V=777.77(11), C₁₆H₁₄CoN₄O₄, M_r=385.24, D_c=1.645 g/cm³, F(000)=394, Z=2, μ(MoKα)=1.134 mm^-1, the final R=0.0482 and wR=0.1231 for 2968 observed reflections (I>2σ(I)). It shows a two-dimensional (2D) network structure. The intermolecular C-H…O hydrogen bonding and π-π stacking interactions extend complex 1 into a 3D supramolecular architecture and play an important role in stabilizing 1. In addition, Natural Bond Orbital (NBO) analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed obvious covalent interaction between the coordinated atoms and Co(Ⅱ) ion.
- hydrothermal synthesis,
- crystal structure,Co(Ⅱ) complex,
- natural bond orbital
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