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水中における水害性分子の分子認識,水害性の効果と水素結合を組み合わせる

Huan Yao^1,2, Hua Ke¹, Xiaobin Zhang³

¹Department of Chemistry and Shenzhen Grubbs Institute , Southern University of Science and Technology , Shenzhen 518055 , China.

Journal of the American Chemical Society

|September 25, 2018

まとめ

合成受容体は水中にある水性分子を選択的に結合させることができ超分子化学における大きな課題を克服していますこの研究は,補完的な水素結合と最適な分子量は,高い結合親和性と選択性の鍵であることを明らかにしています.

科学分野:

超分子化学
合成受容体
分子認識

背景:

水中の水性分子の選択的認識は,超分子化学における重要な課題である.
以前の研究で驚くほど機能性のある分子管が水性客に優れていることが分かりました
この認識における水害効果と水素結合の正確な役割は完全に理解されていません.

研究の目的:

水中の44の水性分子を持つ分子管の結合行動に関する包括的な研究を行う.
選択的分子認識に起因する水害性効果と水素結合の貢献を明らかにする.
水性分子のための選択的受容体を作るための設計原理を確立する.

主な方法:

水溶液中の44の水性ゲストを含む拘束力のある研究.
主要成分分析 (PCA) で,結合強度とゲスト特性を相関させる.
水の移動と水素結合の相互作用を調査するための分子動力学 (MD) シミュレーション.

主要な成果:

結合強度は,ゲストの水性,体積,表面積,二極 Moment との弱い相関を示した.
穴の水分を放出することによって,水害性の効果は,すべての水性客の結合に寄与する.
水素結合は,同じサイズの水性分子間で高い選択性を達成するための重要な要因です.

結論:

最適なゲストデザインには,補完的な水素結合部位と,ステリック障害なしに穴の水を排出するのに十分な分子量が必要です.
これらの発見は,水性分子のための選択的受容体を設計するための指針となる.
"ベストフィット"のゲストは,同調構成の分子チューブで10^6M^-1の高い結合定数を達成した.

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