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Updated: May 28, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

立体と電子の自由エネルギー関係の3次元の相関は,非対称なプロパルギレーションを導く

Kaid C Harper1, Matthew S Sigman

  • 1Department of Chemistry, University of Utah, Salt Lake City, UT 84112, USA.

Science (New York, N.Y.)
|October 1, 2011
PubMed
まとめ

この研究では,新しい3D自由エネルギーモデルを使用して,エナチオセレクティブプロパルギレーションのためのリガンドを最適化しました. このモデルでは,化学反応におけるステリック効果と電子効果の間の重要な相乗効果の相互作用を強調しています.

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