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Updated: Jul 24, 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

コチ・ジェイコブセン・カツキ触媒系におけるアシルペロキソ複合体の構造と反応性についての洞察. 密度関数学的研究である

Ilja V Khavrutskii1, Djamaladdin G Musaev, Keiji Morokuma

  • 1Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia, 30322.

Journal of the American Chemical Society
|November 6, 2003
PubMed
まとめ

密度関数理論は,コチ・ジェイコブセン・カツキ反応における重要な中間体であるアシルペロキソマンガンの複合体におけるO−O結合の分裂のための2つの経路を明らかにする. 複合体2のcis(O,N) イソメアは,異解性O−O結合分裂を含む最も低いエネルギー経路を示します.

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