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Updated: Oct 3, 2025
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Published on: August 17, 2015
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Uncertainty Quantification of Reactivity Scales.
Jonny Proppe1,2, Johannes Kircher1
1Georg-August University, Institute of Physical Chemistry, Tammannstrasse 6, 37077, Göttingen, Germany.
Summary
This study enhances polar organic synthesis by quantifying uncertainty in reactivity parameters. This provides chemists with virtual error bars for better synthesis planning and clearer experimental conclusions.
Area of Science:
- Organic Chemistry
- Computational Chemistry
- Chemical Kinetics
Background:
- Mayr's empirical relationship rationalizes polar organic synthesis using reactivity parameters.
- Existing methods lack robust uncertainty quantification for these parameters.
Purpose of the Study:
- To extend Mayr's reactivity method using uncertainty quantification.
- To transform reactivity parameters into probability distributions and estimate uncertainties in rate constants.
Main Methods:
- Incorporation of uncertainty quantification into Mayr's reactivity model.
- Application of uncertainty propagation for estimating uncertainties in bimolecular rate constants.
- Validation using Mayr's reference dataset for π-nucleophiles and benzhydrylium ions.
Main Results:
- Developed a novel approach for uncertainty estimation in polar organic synthesis.
- Generated probability distributions for reactivity parameters.
- Obtained revised reactivity parameters for 36 π-nucleophiles and 32 benzhydrylium ions.
Conclusions:
- The enhanced method provides chemists with virtual error bars for improved synthesis planning.
- Reduces ambiguity in interpreting experimental data in polar organic reactions.
- Offers refined reactivity parameters for key chemical species.
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