A DFT Study on Fe<sup>I</sup>/Fe<sup>II</sup>/Fe<sup>III</sup> Mechanism of the Cross-Coupling between Haloalkane and Aryl Grignard Reagent Catalyzed by Iron-SciOPP Complexes

A DFT Study on Fe<sup>I</sup>/Fe<sup>II</sup>/Fe<sup>III</sup> Mechanism of the Cross-Coupling between Haloalkane and Aryl Grignard Reagent Catalyzed by Iron-SciOPP Complexes

To explore plausible reaction pathways of the cross-coupling reaction between a haloalkane and an aryl metal reagent catalyzed by an iron–phosphine complex, we examine the reaction of FeBrPh(SciOPP)<b> 1</b> and bromocycloheptane employing density functional theory (DFT) calculations. Be...

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Bibliographic Details
Main Authors: Akhilesh K. Sharma, Masaharu Nakamura
Format: Article
Language:English
Published: MDPI AG 2020-08-01
Series:Molecules
Subjects:
iron catalysis
haloalkane coupling
Grignard reagent
FeI/FeII/FeIII mechanism
density functional theory
Online Access:https://www.mdpi.com/1420-3049/25/16/3612

Internet

https://www.mdpi.com/1420-3049/25/16/3612

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