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Updated: Jul 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

QM/MMシミュレーションからのKempデカルボキシル化に対する分子間および分子内水素結合の影響

Orlando Acevedo1, William L Jorgensen

  • 1Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520-8107, USA.

Journal of the American Chemical Society
|June 16, 2005
PubMed
まとめ

ベンジゾキサゾール誘導体のケムプデカルボキシル化は,反応性アニオン溶解が悪いため,アプロティック溶剤では著しく速くなります. 内部水素結合とイオンペアリングは,この重要な有機反応を抑制することができます.

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¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

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