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Syntheses, Crystal Structures and NBO Calculation of Two New Zinc(II) Coordination Polymers

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Abstract

Two new Zn(II) coordination polymers based on bis(imidazol), namely, [Zn(hba)2(bib)]n(1) and [Zn(NAA)(bib)1.5]n·nNO3−·3nH2O (2) (Hhba = 3-hydroxybenzoic acid, HNAA = 1-naphthyl acetic acid, bib = 1,4-bis(imidazol-1-yl)-butane) have been successfully synthesized under hydrothermal conditions. Their structures have been determined by single crystal X-ray diffraction analyses, elemental analyses, IR, TG and fluorescence spectrums. Complex 1 shows a one-dimensional zigzag chain structure. Complex 2 exhibits two-dimensional network structure. The intermolecular hydrogen bonding and π–π stacking interactions extend the complexes 1 and 2 into supramolecular architectures and play an important role in stabilizing complexes 1 and 2. Furthermore, complex 1 exhibits intense blue luminescence and appears to be a good candidate for novel hybrid inorganic–organic photoactive materials, while no photoluminescent response was observed for complex 2. In addition, we analyzed the Natural Bond Orbitals (NBO) of 1 and 2 using the PBE0/LANL2DZ method in the Gaussian 09 Program. The calculations showed the obvious covalent interaction between the coordinated atoms and Zn(II) ion.

Graphic Abstract

Two new Zn(II) coordination polymers based on bis(imidazol), namely, [Zn(hba)2(bib)]n(1) and [Zn(NAA)(bib)1.5]n·nNO3−·3nH2O (2) have been successfully synthesized under hydrothermal conditions. Their structures have been determined by single crystal X-ray diffraction analyses, elemental analyses, IR, TG and fluorescence spectrum. Complex 1 shows a one-dimensional zigzag chain structure. Complex 2 exhibits two-dimensional network structure. The intermolecular hydrogen bonding and π–π stacking interactions extend the complex 1 and 2 into supramolecular architectures and play an important role in stabilizing complex 1 and 2. In addition, we analyzed Natural Bond Orbital (NBO) of 1 and 2 in using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Zn(II) ion.

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Acknowledgements

This work was supported by the Science and Technology Development Project of Jilin Provincial Science & Technology Department (Grant No. 201205080) and the Science and Technology Research Projects of the Education Department of Jilin Province (Grant No. 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. Faculty of Chemistry, Tonghua Normal University, Tonghua, 134002, China

    Xiu-Mei Li, Zhi-Tao Wang & Ya-Ru Pan

  2. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun, 130012, China

    Zhi-Tao Wang, Valentin Valtchev & Qian-Rong Fang

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  1. Xiu-Mei Li
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  2. Zhi-Tao Wang
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  3. Valentin Valtchev
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Correspondence to Valentin Valtchev.

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Li, XM., Wang, ZT., Valtchev, V. et al. Syntheses, Crystal Structures and NBO Calculation of Two New Zinc(II) Coordination Polymers. J Chem Crystallogr 50, 155–163 (2020). https://doi.org/10.1007/s10870-019-00807-3

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  • DOI: https://doi.org/10.1007/s10870-019-00807-3

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