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Structural aspects and electronic states of polyuret—construction of robust extended systems with nonbonding flat bands

Polymer Journal volume 52, pages 1067–1076 (2020)Cite this article

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Abstract

The polymer of isocyanic acid has been referred to as cyamelide (cyamelid) by Liebig and Wöhler in some early studies, in which it was considered a mixture of chain polymers of isocyanic acid and cyanuric acid. Despite the knowledge of its fundamental structure, the chain polymeric compound has not been well characterized. We herein polymerized isocyanic acid and purified the resultant polymer to obtain a white powder. This powder was characterized by using IR, Raman, and UV spectroscopies; X-ray diffraction analysis; and band calculations. Analogous to the extended systems of urea, e.g., biuret, triuret, and higher oligomers, we refer to this polymer as polyuret. The structural chemistry of the polyuret was thoroughly explored with regard to possible cis/trans-isomerism. This polymer has flat bands at the frontier levels due to the nonbonding character of the urea moieties. We suggest that this compound should no longer be referred to as cyamelide or polyisocyanate to avoid confusion with the aforementioned uncharacterized mixture or with isocyanate-pendant polymers.

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Acknowledgements

This work was supported by JSPS KAKENHI Grant Number JP19K05392.

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Authors and Affiliations

  1. Graduate School of Engineering, Tokyo Denki University, 5 Senju-Asahi-cho, Adachi-ku, Tokyo, 120-8551, Japan

    Yiming Liu, Masashi Hatanaka & Makoto Miyasaka

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  1. Yiming Liu
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  2. Masashi Hatanaka
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  3. Makoto Miyasaka
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Correspondence to Masashi Hatanaka.

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Liu, Y., Hatanaka, M. & Miyasaka, M. Structural aspects and electronic states of polyuret—construction of robust extended systems with nonbonding flat bands. Polym J 52, 1067–1076 (2020). https://doi.org/10.1038/s41428-020-0349-2

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