ベンゾカインのプロトマー:溶剤と許容性依存性
Stephan Warnke1, Jongcheol Seo1, Jasper Boschmans2
1†Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.
Journal of the American Chemical Society
|March 12, 2015
まとめ
局所麻酔剤であるベンゾカインは,ガス相において明確なプロトン構造を示している. 電気スプレーによるイオン化の過程における溶媒の性質は,これらの構造に影響を与え,N-およびO-プロトン化形態を明らかにします.
科学分野:
- 分子スペクトロスコーピーは,分子スペクトロスコーピーを用います.
- 物理化学 物理化学とは
- 計算化学はコンピュータ化学である.
背景:
- 局所麻酔剤ベンゾカインの性質は,その直近の環境によって影響を受けます.
- 陽子化されたベンゾカインは,複数の異なるガス相構造に存在します.
- 電気スプレーイオン化における溶媒の性質は,これらの構造物の相対的強度に影響する.
研究 の 目的:
- ガス相におけるベンゾカインの異なった原始体種を識別する.
- ベンゾカインのガス相構造に溶媒特性の影響を調査する.
- ガス相構造と溶液相の振る舞いを相関させるため.
主な方法:
- 結合赤外線 (IR) 振動スペクトロスコーピーとイオン移動性質量スペクトロメトリ.
- 得られたガス相IRスペクトルは,m/zと漂流時間によって解消された.
- 密度関数理論 (DFT) による計算.
主要な成果:
- 明確な2つの原始体種を特定した:N-およびO-プロトネートベンゾカイン.
- 観測された構造を安定溶液とガス相構成と関連付けました.
- 周囲の媒体の電気的性質がプロトネーション部位を決定することを決定した.
結論:
- ベンゾカインのN-プロトン化形態は,溶液相構造から運動的に閉じ込められています.
- ガス相構造は,イオン化の過程で溶媒の影響を受けます.
- この発見は,類似の分子におけるN-およびO-プロトネーションを示唆する以前の研究を裏付けている.
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