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Synthesis, Crystal Structure and Theoretical Calculations of a Zinc(II) Coordination Polymer Assembled by 4,4′-Oxydibenzoic acid and 1,3-Bis(imidazol-1-ylmethyl)-benzene Ligands

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Abstract

A new Zn(II) coordination polymer based on 4,4′-oxydibenzoic acid (H2oba) and 1,3-bis(imidazol-1-ylmethyl)benzene (mbix), namely, [Zn2(oba)2(mbix)2]n·4nH2O (1), has been successfully synthesized under hydrothermal conditions. Its structure has been characterized by single crystal X-ray diffraction analysis, elemental analyses, IR, TG and fluorescence spectrum. Compound 1 shows a two-dimensional (2D) network structure. The intermolecular C–H···O, O–H···O hydrogen bonding and π–π stacking interactions extend the compound 1 into 3D supramolecular architectures and play an important role in stabilizing compound 1. In addition, natural bond orbital (NBO) analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 03 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Zn(II) ion.

Graphical Abstract

A new Zn(II) coordination polymer based on 4,4′-oxydibenzoic acid (H2oba) and 1,3-bis(imidazol-1-ylmethyl)benzene (mbix), namely, [Zn2(oba)2(mbix)2]n·4nH2O (1), has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single crystal X-ray diffraction analysis, elemental analyses, IR, TG and fluorescence spectrum. Compound 1 shows a two-dimensional (2D) network structure. The intermolecular C–H···O, O–H···O hydrogen bonding and π–π stacking interactions extend the compound 1 into 3D supramolecular architectures and play an important role in stabilizing compound 1. In addition, natural bond orbital (NBO) analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 03 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Zn(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 (2013.384). Program supports from State Key Laboratory of Theoretical and Computational Chemistry of Tonghua Normal University are gratefully acknowledged.

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Authors and Affiliations

  1. Department of Assets Management, Jilin Normal University, Siping, 136000, People’s Republic of China

    Guo-Feng Li

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

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

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

    Guo-Feng Li, Xiao-Fei Qi & Qing-Wei Wang

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  1. Guo-Feng Li
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Correspondence to Xiu-Mei Li or Qing-Wei Wang.

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Li, GF., Qi, XF., Li, XM. et al. Synthesis, Crystal Structure and Theoretical Calculations of a Zinc(II) Coordination Polymer Assembled by 4,4′-Oxydibenzoic acid and 1,3-Bis(imidazol-1-ylmethyl)-benzene Ligands. J Inorg Organomet Polym 25, 576–582 (2015). https://doi.org/10.1007/s10904-014-0145-6

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