2024
DOI: 10.26434/chemrxiv-2024-d985s
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Tailoring Phosphine Ligands for Improved C-H Activation: Insights from Δ-Machine Learning

Tianbai Huang,
Robert Geitner,
Alexander Croy
et al.

Abstract: Transition metal complexes have played crucial roles in various homogeneous catalytic processes due to their exceptional versatility. This adaptability stems not only from the central metal ions but also from the vast array of choices of the ligand spheres, which form an enormously large chemical space. For example, Rh complexes, with a well-designed ligand sphere, are known to be efficient in catalyzing the C-H activation process in alkanes. To investigate the structure-property relation of the Rh complex and… Show more

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