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Synthesis, Crystal Structure and Theoretical Calculations of a Copper(II) Coordination Polymer Assembled by 4,4’-Oxydibenzoic Acid and 1,4-Bis(Imidazol-1-ylmethyl)-Benzene Ligands

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Abstract

A new Cu(II) coordination polymer based on 4,4’-oxydibenzoic acid (H2oba) and 1,4-bis(imidazol-1-ylmethyl)benzene (bix), namely, [Cu(oba)(bix)]n·2nH2O (1), has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single crystal X-ray diffraction analysis, elemental analyses, IR spectroscopy and UV spectrum. Compound 1 shows a two-dimensional network structure. The intermolecular C–H···O hydrogen bonding and π–π stacking interactions extend the compound 1 into three-dimensional supramolecular architectures and play an important role in stabilizing compound 1. In addition, natural bond orbital analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Cu(II) ion.

Graphical Abstract

A new Cu(II) coordination polymer based on 4,4’-oxydibenzoic acid (H2oba) and 1,4-bis(imidazol-1-ylmethyl)benzene (bix), namely, [Cu(oba)(bix)]n·2nH2O (1), has been hydrothermally synthesized and structurally characterized by elemental analysis, IR, TG, UV and single-crystal X-ray diffraction. It shows a two-dimensional (2D) network structure. The intermolecular C-H···O hydrogen bonding and π–π stacking interactions extend the compound 1 into 3D supramolecular architectures. In addition, natural bond orbital (NBO) analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Cu(II) ion.

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Acknowledgments

This work was supported by the Science and Technology Development Project of Jilin Provincial Science & Technology Department (201205080) and the Science and Technology Research Projects of the Education Department of Jilin Province (2012.358). Program supports from State Key Laboratory of Theoretical and Computational Chemistry of Tonghua Normal University are gratefully acknowledged.

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  1. Faculty of Chemistry, Tonghua Normal University, Tonghua, 134002, People’s Republic of China

    Xiu-Mei Li, Ya-Ru Pan, Jian-Ye Ji & Yan-Ling Niu

  2. Key Laboratory of Preparation and Applications of Environmental Friendly Materials, Ministry of Education, Jilin Normal University, Siping, 136000, People’s Republic of China

    Qing-Wei Wang

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Li, XM., Pan, YR., Ji, JY. et al. Synthesis, Crystal Structure and Theoretical Calculations of a Copper(II) Coordination Polymer Assembled by 4,4’-Oxydibenzoic Acid and 1,4-Bis(Imidazol-1-ylmethyl)-Benzene Ligands. J Inorg Organomet Polym 24, 836–841 (2014). https://doi.org/10.1007/s10904-014-0059-3

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