Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: A Case Study of Rh-Catalyzed Acrylate Hydrogenation
Margareth S. Baidun,
Adarsh V. Kalikadien,
Laurent Lefort
et al.
Abstract:Data-driven catalyst design is a promising approach for addressing the challenges in identifying suitable catalysts for synthetic transformations. Models with descriptor calculations relying solely on the precatalyst structure are potentially generalizable but may overlook catalyst−substrate interactions. This study explores substrate-specific interactions in the context of Rh-catalyzed asymmetric hydrogenation to elucidate the impact of substrate inclusion on the catalyst structure and on the descriptors deri… Show more
Enantioselective hydrogenation of olefins by Rh-based chiral catalysts has been extensively studied for more than 50 years. Naively, one would expect that everything about this transformation is known and that...
Enantioselective hydrogenation of olefins by Rh-based chiral catalysts has been extensively studied for more than 50 years. Naively, one would expect that everything about this transformation is known and that...
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