The Adaptative Modulation of the Phosphinito–Phosphinous Acid Ligand: Computational Illustration Through Palladium-Catalyzed Alcohol Oxidation
Year: 2024
Type: article
Abstract: The phosphinito-phosphinous acid ligand (PAP) is a singular bidentate-like self-assembled ligand exhibiting dissymmetric but interchangeable electronic properties. This unusual structure has been used for the generation of active palladium hydride through alcohol oxidation. In this paper, we report the first theoretical highlight of the adaptative modulation ability of this ligand within a direct H-abstraction path for Pd and Pt catalyzed alcohol oxidation. A reaction forces study revealed rearrangements in the ligand self-assembling system triggered by a simple proton shift to promote the metal hydride generation via concerted six-center mechanism. We unveil here the peculiar behavior of the phosphinito-phosphinous acid ligand in this catalysis.
Source: Molecules
Authors: Romain Membrat, Tété Etonam Kondo, Alexis Agostini, Alexandre Vasseur, Paola Nava, Laurent Giordano, Alexandre Martinez, Didier Nuel, Stéphane Humbel
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,069
OpenAlex ID: W4403638374