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

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)

Access to Document

10.1246/cl.160913

Fingerprint

Dive into the research topics of 'Borophosphonate cages as element-blocks: Ab initio calculation of the electronic structure of a simple borophosphonate, [HPO<sub>3</sub>BH]<sub>4</sub>, and synthesis of two novel borophosphonate cages with polymerizable groups'. Together they form a unique fingerprint.

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 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.

@article{2136b1f1683944089a124feaf4e1bab7,

title = "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",

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.",

keywords = "Borophosphonate cage, Density functional theory (DFT), Element-block",

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.",

year = "2017",

doi = "10.1246/cl.160913",

language = "English",

volume = "46",

pages = "181--184",

journal = "Chemistry Letters",

issn = "0366-7022",

publisher = "Chemical Society of Japan",

number = "2",

}

TY - JOUR

T1 - Borophosphonate cages as element-blocks

T2 - Ab initio calculation of the electronic structure of a simple borophosphonate, [HPO3BH]4, and synthesis of two novel borophosphonate cages with polymerizable groups

AU - Zapico, Julián

AU - Shirai, Marie

AU - Sugiura, Ryo

AU - Idota, Naokazu

AU - Fueno, Hiroyuki

AU - Tanaka, Kazuyoshi

AU - Sugahara, Yoshiyuki

N1 - 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: © 2017 The Chemical Society of Japan.

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

KW - Borophosphonate cage

KW - Density functional theory (DFT)

KW - Element-block

UR - http://www.scopus.com/inward/record.url?scp=85011552208&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85011552208&partnerID=8YFLogxK

U2 - 10.1246/cl.160913

DO - 10.1246/cl.160913

M3 - Article

AN - SCOPUS:85011552208

VL - 46

SP - 181

EP - 184

JO - Chemistry Letters

JF - Chemistry Letters

SN - 0366-7022

IS - 2

ER -