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

被引：4

作者：

Zapico, Julian ^{[1
]}

Shirai, Marie ^{[2
]}

Sugiura, Ryo ^{[2
]}

Idota, Naokazu ^{[3
]}

Fueno, Hiroyuki ^{[4
]}

Tanaka, Kazuyoshi ^{[5
]}

Sugahara, Yoshiyuki ^{[2
,3
]}

机构：

[1] Waseda Univ, Inst Nanosci & Nanotechnol, Shinjuku Ku, 513 Waseda Tsurumaki Cho, Tokyo 1620041, Japan

[2] Waseda Univ, Dept Appl Chem, Sch Sci & Engn, Shinjuku Ku, 3-4-1 Okubo, Tokyo 1698555, Japan

[3] Waseda Univ, Kagami Mem Res Inst Mat Sci & Technol, Shinjuku Ku, 2-8-26 Nishiwaseda, Tokyo 1690051, Japan

[4] Kyoto Univ, Grad Sch Engn, Dept Mol Engn, Nishikyo Ku, Kyoto 6158510, Japan

[5] Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, 34-4 Nishihiraki Cho, Kyoto 6068103, Japan

来源：

CHEMISTRY LETTERS | 2017年 / 46卷 / 02期

关键词：

Element-block; Borophosphonate cage; Density functional theory (DFT); PHOSPHONATE; D4R; SILSESQUIOXANES; SPECTROSCOPY; ACIDS;

D O I：

10.1246/cl.160913

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 elementblock monomers were prepared from two boronic acid-t-butylphosphonic acid reactions.

引用

页码：181 / 184

页数：4

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