ArticleChemphyschem : a European journal of chemical physics and physical chemistry2022
Uncertainty Quantification of Reactivity Scales.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Uncertainty Quantification forChemical reviews · 2026Review
- Quantitative Structure-Reactivity Relationships for Synthesis Planning: The Benzhydrylium Case.The journal of physical chemistry. A · 2024Article
- Reactivity of electrophilic cyclopropanes.Pure and applied chemistry. Chimie pure et appliquee · 2023Article
- Uncertainty Quantification of Reactivity Scales.Chemphyschem : a European journal of chemical physics and physical chemistry · 2022Article
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Authors and funding
2 authors.
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Abstract
According to Mayr, polar organic synthesis can be rationalized by a simple empirical relationship linking bimolecular rate constants to as few as three reactivity parameters. Here, we propose an extension to Mayr's reactivity method that is rooted in uncertainty quantification and transforms the reactivity parameters into probability distributions. Through uncertainty propagation, these distributions can be transformed into uncertainty estimates for bimolecular rate constants. Chemists can exploit these virtual error bars to enhance synthesis planning and to decrease the ambiguity of conclusions drawn from experimental data. We demonstrate the above at the example of the reference data set released by Mayr and co-workers [J. Am. Chem. Soc. 2001, 123, 9500; J. Am. Chem. Soc. 2012, 134, 13902]. As by-product of the new approach, we obtain revised reactivity parameters for 36 π-nucleophiles and 32 benzhydrylium ions.
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