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

^*Corresponding author for this work

School of Advanced Science and Engineering

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

3 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 et al.

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

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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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author = "Juli{\'a}n Zapico and Marie Shirai and Ryo Sugiura and Naokazu Idota and Hiroyuki Fueno and Kazuyoshi Tanaka and Yoshiyuki Sugahara",

note = "Funding Information: This work was financially supported in part by a Grant-in-Aid for Scientific Research on Innovative Areas {"}New Polymeric Materials Based on Element-Blocks (No. 2401){"} (JSPS KAKENHI Grant Numbers JP24102002 and JP24102014). Publisher Copyright: {\textcopyright} 2017 The Chemical Society of Japan.",

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AU - Sugiura, Ryo

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AU - Fueno, Hiroyuki

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