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

doi:10.1246/cl.160913

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

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

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, [HSiO_1.5]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 language	English
Pages (from-to)	181-184
Number of pages	4
Journal	Chemistry Letters
Volume	46
Issue number	2
DOIs	https://doi.org/10.1246/cl.160913
Publication status	Published - 2017

Keywords

Borophosphonate cage
Density functional theory (DFT)
Element-block

ASJC Scopus subject areas

Chemistry(all)

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10.1246/cl.160913

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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 journal › Article › peer-review

Zapico, J, Shirai, M, Sugiura, R, Idota, N, Fueno, H, Tanaka, K & Sugahara, Y 2017, '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', Chemistry Letters, vol. 46, no. 2, pp. 181-184. https://doi.org/10.1246/cl.160913

Zapico, Julián ; Shirai, Marie ; Sugiura, Ryo ; Idota, Naokazu ; Fueno, Hiroyuki ; Tanaka, Kazuyoshi ; Sugahara, Yoshiyuki. / 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. In: Chemistry Letters. 2017 ; Vol. 46, No. 2. pp. 181-184.

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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.",

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AU - Idota, Naokazu

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AU - Tanaka, Kazuyoshi

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