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
Synthesis, Crystal Structure and Theoretical Calculations of a New Two-dimensional Co(Ⅱ) Coordination Polymer Based on Oxalic Acid and Bis(imidazol) Ligands
摘要:
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, Mr=385.24, Dc=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.
English
Synthesis, Crystal Structure and Theoretical Calculations of a New Two-dimensional Co(Ⅱ) Coordination Polymer Based on Oxalic Acid and Bis(imidazol) Ligands
Abstract:
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, Mr=385.24, Dc=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.
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