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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. Besides the cr...

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Gardado en:
Principais autores: Akhilesh K. Sharma, Masaharu Nakamura
Formato: Artigo
Idioma:Inglês
Publicado: MDPI AG 2020-08-01
Series:Molecules
Assuntos:
iron catalysis
haloalkane coupling
Grignard reagent
Fe<sup>I</sup>/Fe<sup>II</sup>/Fe<sup>III</sup> mechanism
density functional theory
Acceso en liña:https://www.mdpi.com/1420-3049/25/16/3612
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