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Doreen Mollenhauer

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Open access Sep 2026

Multicenter Bonding in Wilkinson’s Catalyst: A Theoretical Study from a Distorted Monomer to a Localized Dimer

In this work, we present a computational study of Wilkinson’s catalyst, [Rh(PPh3)3Cl], focusing on the connection between geometric structure, electronic structure, and thermodynamics in its monomeric and dimeric forms, as well as the coordination of hydrogen atoms. Scalar-relativistic DFT with modern meta-GGA-based fu...

A. Zaichenko, Holger F. Bettinger, Ivana Fleischer et al. · 0 citations

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