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Updated: Jul 13, 2025

[DPEPhosbcpCu]PF6: A General and Broadly Applicable Copper-Based Photoredox Catalyst
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Published on: May 21, 2019

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多参考计算如何改变催化化学? DFT和CASPT2研究了酸和β-二基之间的Cu催化合反应

Nan He1, Naoki Nakatani1, Masahiko Hada1

  • 1Department of Chemistry, Faculty of Science, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo, 192-0397, Japan. naokin@tmu.ac.jp.

Physical chemistry chemical physics : PCCP
|October 19, 2023
PubMed
概括

这项研究理论上研究了铜催化合反应,发现氧化添加是限制速度的. 先进的计算方法证实了对铜中心的电子相关效应会影响反应路径.

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