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Issue 6, 2019
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Metal–ligand ring aromaticity in a 2D coordination polymer used as a photosensitive electronic device

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Abstract

In this study, aromaticity of a 14-membered metal–ligand ring present in a two-dimensional coordination polymer (2D CP), [Zn2(fum)2(4-phpy)4(H2O)2] (1) (H2fum = fumaric acid and 4-phpy = 4-phenyl pyridine), was theoretically investigated by calculating the nucleus-independent chemical shifts (NICS). Furthermore, the calculation was supported by free of in-plane component NICS (FiPC-NICS) used specifically for inorganic heterocycle and electron localization function (ELF) analysis. The calculations reveal that the metal–ligand ring has an aromatic character and a moderate C–H⋯π interaction energy (−8.56 kcal mol−1 at the HF/6-311++G(d,p) level of theory) of 4-phpy with the 14-membered ring, which plays an active role in the molecular self-assembly for crystal packing. Furthermore, the compound 1 has a substantive photosensitivity with an appreciable on–off ratio; therefore, this material can be used as a photosensitive electronic device.

Graphical abstract: Metal–ligand ring aromaticity in a 2D coordination polymer used as a photosensitive electronic device

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Publication details

The article was received on 31 Oct 2018, accepted on 08 Jan 2019 and first published on 08 Jan 2019


Article type: Paper
DOI: 10.1039/C8NJ05526B
Citation: New J. Chem., 2019,43, 2710-2717

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    Metal–ligand ring aromaticity in a 2D coordination polymer used as a photosensitive electronic device

    F. Ahmed, S. R. Ghosh, S. Halder, S. Guin, S. M. Alam, P. P. Ray, A. D. Jana and M. H. Mir, New J. Chem., 2019, 43, 2710
    DOI: 10.1039/C8NJ05526B

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