Borophosphonate cages as element-blocks: Ab initio calculation of the electronic structure of a simple borophosphonate, [HPO3BH]4, and synthesis of two novel borophosphonate cages with polymerizable groups

Julián Zapico, Marie Shirai, Ryo Sugiura, Naokazu Idota, Hiroyuki Fueno, Kazuyoshi Tanaka, Yoshiyuki Sugahara

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    Ab initio calculations based on the density functional theory (DFT) were performed with respect to the structure and orbital energy values of a simple [HPO3BH]4 cage, and the results were discussed with structural parameters reported for other borophosphonate cages as well as with the calculated orbital energy values of its silsesquioxane analogue, [HSiO1.5]8. In addition, two novel borophosphonate cages capable of use as element-block monomers were prepared from two boronic acid-t-butylphosphonic acid reactions.

    Original languageEnglish
    Pages (from-to)181-184
    Number of pages4
    JournalChemistry Letters
    Volume46
    Issue number2
    DOIs
    Publication statusPublished - 2017

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    Boronic Acids
    Electronic structure
    Density functional theory
    Monomers
    Acids

    Keywords

    • Borophosphonate cage
    • Density functional theory (DFT)
    • Element-block

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

    Borophosphonate cages as element-blocks : Ab initio calculation of the electronic structure of a simple borophosphonate, [HPO3BH]4, and synthesis of two novel borophosphonate cages with polymerizable groups. / Zapico, Julián; Shirai, Marie; Sugiura, Ryo; Idota, Naokazu; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Sugahara, Yoshiyuki.

    In: Chemistry Letters, Vol. 46, No. 2, 2017, p. 181-184.

    Research output: Contribution to journalArticle

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    AU - Shirai, Marie

    AU - Sugiura, Ryo

    AU - Idota, Naokazu

    AU - Fueno, Hiroyuki

    AU - Tanaka, Kazuyoshi

    AU - Sugahara, Yoshiyuki

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