ArticleChemCatChem2021
The Impact of Computational Uncertainties on the Enantioselectivity Predictions: A Microkinetic Modeling of Ketone Transfer Hydrogenation with a Noyori-type Mn-diamine Catalyst.
Article in ChemCatChem, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Data-Driven Virtual Screening of Conformational Ensembles of Transition-Metal Complexes.Journal of chemical theory and computation · 2025Article
- Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States.The journal of physical chemistry letters · 2024Article
- Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: A Case Study of Rh-Catalyzed Acrylate Hydrogenation.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis.Journal of chemical theory and computation · 2022Article
- Solvent-Assisted Ketone Reduction by a Homogeneous Mn Catalyst.Organometallics · 2022Article
- Solvent-mediated outer-sphere COChemical science · 2022Article
- Article
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Abstract
Selectivity control is one of the most important functions of a catalyst. In asymmetric catalysis the enantiomeric excess (e.e.) is a property of major interest, with a lot of effort dedicated to developing the most enantioselective catalyst, understanding the origin of selectivity, and predicting stereoselectivity. Herein, we investigate the relationship between predicted selectivity and the uncertainties in the computed energetics of the catalytic reaction mechanism obtained by DFT calculations in a case study of catalytic asymmetric transfer hydrogenation (ATH) of ketones with an Mn-diamine catalyst. Data obtained from our analysis of DFT data by microkinetic modeling is compared to results from experiment. We discuss the limitations of the conventional reductionist approach of e.e. estimation from assessing the enantiodetermining steps only. Our analysis shows that the energetics of other reaction steps in the reaction mechanism have a substantial impact on the predicted reaction selectivity. The uncertainty of DFT calculations within the commonly accepted energy ranges of chemical accuracy may reverse the predicted e.e. with the non-enantiodetermining steps contributing to e.e. deviations of up to 25 %.
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