Citation: LI Xiu-Mei, SUN Ming, PAN Ya-Ru, JI Jian-Ye. Synthesis, Crystal Structure and Theoretical Calculations of a New Co(II) Coordination Polymer Based on 5-Nitroisophthalic Acid and Bis(imidazol) Ligands[J]. Chinese Journal of Structural Chemistry, ;2016, 35(2): 298-306. doi: 10.14102/j.cnki.0254-5861.2011-0854 shu

Synthesis, Crystal Structure and Theoretical Calculations of a New Co(II) Coordination Polymer Based on 5-Nitroisophthalic Acid and Bis(imidazol) 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: 17 June 2015
Available Online: 27 August 2015
Fund Project: the Science and Technology Research Projects of the Education Office of Jilin Province (No. 2013. 384) (201205080)

A new complex [Co(NIPH)(mbix)]_n(1, H₂NIPH = 5-nitroisophthalic acid, mbix = 1,3-bis(imidazol-1-ylmethyl)benzene) has been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, UV spectrum, TG and single-crystal X-ray diffraction. Pink crystals crystallize in the triclinic system, space group P1 with a = 8.3797(8), b = 10.2522(10), c = 13.4244(13) Å, α = 94.820(2), β = 108.105(2), γ = 104.816(2)°, V = 1042.84(17) Å³, C₂₂H₁₇CoN₅O₆, M_r = 506.34, D_c = 1.613 g/cm³, F(000) = 518, Z = 2, μ(MoKα) = 0.876 mm^-1, the final R = 0.0505 and wR = 0.1254 for 3267 observed reflections (I > 2s(I)). The structure of 1 exhibits a two-dimensional network structure and is extended into a three-dimensional supramolecule through hydrogen bonds and π-π interactions. 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 interactions between the coordinated atoms and Co(II) ion.
- hydrothermal synthesis,
- crystal structure,
- cobalt complex,
- natural bond orbital
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