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The diverse mechanisms for the oxidative addition of C–Br bonds to Pd(PR3) and Pd(PR3)2 complexes

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Abstract

The reaction between bromobenzene and palladium(0) complexes leading to a palladium(II) complex containing bromide and phenyl ligands is studied computationally with DFT methods. Three different mechanisms are considered: concerted, nucleophilic substitution and radical. A systematic analysis is carried out on the effect on each of these mechanisms of a number of variables: the identity of the phosphine (PF3, PH3, PMe3 or PPh3), the nature of the solvent (vacuum, tetrahydrofuran, dimethylformamide or water) and the number of phosphine ligands (mono- or bis-phosphine). The concerted and nucleophilic substitution mechanisms are competitive in many cases, the identity of the preferred one depending on a combination of factors. Additional calculations with bromomethane, bromoethylene and bromoethane are carried out in selected cases for further clarification.

Graphical abstract: The diverse mechanisms for the oxidative addition of C–Br bonds to Pd(PR3) and Pd(PR3)2 complexes

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Publication details

The article was received on 02 Aug 2019, accepted on 03 Oct 2019 and first published on 03 Oct 2019


Article type: Paper
DOI: 10.1039/C9DT03155C
Dalton Trans., 2019, Advance Article

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    The diverse mechanisms for the oxidative addition of C–Br bonds to Pd(PR3) and Pd(PR3)2 complexes

    M. Besora and F. Maseras, Dalton Trans., 2019, Advance Article , DOI: 10.1039/C9DT03155C

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