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Updated: Mar 24, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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ディメチルダイオキシラン C-H 酸化の分子動力学

Zhongyue Yang1, Peiyuan Yu1, K N Houk1

  • 1Department of Chemistry and Biochemistry, University of California , Los Angeles, California 90095, United States.

Journal of the American Chemical Society
|March 12, 2016
PubMed
まとめ

分子ダイナミクスのシミュレーションでは,アセトン溶媒におけるイソブタンによる酸素リバウンドに有利なダイメチルダイオキシラン (DMDO) の反応が示されている. トートブタノールとアセトンに至るこの経路は,障壁のない移行により溶液で非常に効率的になります.

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