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

    Keywords

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

    ASJC Scopus subject areas

    • Chemistry(all)

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