無水性2H-イミダゾリウムフッ素の安定性と,強い水素結合化合物に対する高い溶解能力に関する新しい洞察
Huisheng Huang1, Jie Zhong2, Xiaoping Tan1
1Chongqing Key Laboratory of Inorganic Special Functional Materials, College of Chemistry and Chemical Engineering, Yangtze Normal University, Chongqing 408100, China.
Journal of the American Chemical Society
|May 21, 2020
まとめ
無水 1,3-ジメチルミダゾリウムフッ素 ([DMIm]F) は安定しており,1,3,5-トリアミノ-2,4,6-トリニトロベンゼン (TATB) と反応して溶解する. [DMIm]Fの水は,この反応を阻害し,TATBの溶解を妨げます.
科学分野:
- 材料科学
- 化学工学
- コンピュータ化学
背景:
- フッ素は様々な科学分野において 極めて重要ですが その有効性は水に依存しています
- 以前の研究では,無水 1,3-ジメチルミダゾリウムフッ素 ([DMIm]F) が不安定であると示唆されていました.
- 1,3,5-トリアミノ-2,4,6-トリニトロベンゼン (TATB) の溶解性は一般的な溶媒に限られている.
研究 の 目的:
- 大量無水 [DMIm]Fの安定性を調査する.
- 無水化合物Fを合成する
- TATBに対する無水 [DMIm]Fの溶解能力を探求する.
主な方法:
- 量子化学計算をする
- 1,3-ジメチルミダゾリウムヨウ酸化物と銀フッ素の反応による合成
- ボーン・オッペンハイマー分子動力学 (BOMD) シミュレーション
主要な成果:
- ガス相 [DMIm]Fは不安定ですが,無水質 [DMIm]Fは安定しています.
- 無水 [DMIm]Fが成功して合成されました.
- 無水 [DMIm]Fは,水性形態とは異なり,TATBを効果的に溶かす.
- F-アニオンはTATBと反応し,水素結合を断ち切って溶解を可能にします.
- 水性 [DMIm]Fの水分分子は水分層を形成し,F-アニオンとTATBの相互作用を抑制する.
結論:
- 無水 [DMIm]Fは安定した化合物で,TATBのような困難な物質を溶かす可能性が高い.
- 無水 [DMIm]FにおけるTATBの高い溶解性は,フッ素アニオンとTATBの間の化学反応による.
- 水分含有量は,フッ素アニオンの反応性に干渉することによって[DMIm]Fの溶解能力に重大な影響を及ぼします.
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