Synthesis, Crystal Structure and Theoretical Calculations of a New Co(Ⅱ) Coordination Polymer Based on 5-Nitroisophthalic Acid and Bis(imidazol) Ligands

作者：LI Xiu-Mei; SUN Ming; PAN Ya-Ru; JI Jian-Ye

来源：结构化学, 2016, 35(02): 298-306.

DOI：10.14102/j.cnki.0254-5861.2011-0854

• hydrothermal synthesis
• crystal structure
• cobalt complex
• natural bond orbital

A new complex[Co(NIPH)(mbix)]n(1,H2NIPH = 5-nitroisophthalic acid,mbix =l,3-bis(imidazol-l-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) A,α=94.820(2),β=108.105(2),γ=104.816(2)°,V=1042.84(17) A3,C22H17CoN5O6,Mr = 506.34,Dc = 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>2σ(I)).The structure of 1 exhibits a two-dimensional network structure and is extended into a three-dimensional supramolecule through hydrogen bonds and n-n interactions.In addition,Natural Bond Orbital(NBO) analysis was performed by using the PBE0/LANL2 DZ method built in Gaussian 09 Program.The calculation results showed obvious covalent interactions between the coordinated atoms and Co(Ⅱ) ion.

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