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

Abstract

Aromaticity of 14-member 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) has been investigated theoretically by calculating nucleus-independent chemical shifts (NICS). The calculation is further supported by free of in-plane component NICS (FiPC-NICS) used specially for inorganic heterocycles as well as electron localization function (ELF) analysis. The calculation reveals that the metal-ligand ring has aromatic character and a moderate C-H•••π interaction energy (-8.56 kcal/mol at HF/6-311++G(d,p) level of theory) of 4-phpy with the 14 member ring, which plays active role in molecular self-assembly in the crystal packing. Further, the compound 1 has a substantive photosensitivity with appreciable on-off ratio. Therefore, this material can be used as 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, Accepted Manuscript
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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. Jana and M. H. Mir, New J. Chem., 2019, Accepted Manuscript , DOI: 10.1039/C8NJ05526B

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