Mechanism to model: a physical organic chemistry approach to reaction prediction
JP Reid, IO Betinol, Y Kuang - Chemical Communications, 2023 - pubs.rsc.org
The application of mechanistic generalizations is at the core of chemical reaction
development and application. These strategies are rooted in physical organic chemistry …
development and application. These strategies are rooted in physical organic chemistry …
A broadly applicable quantitative relative reactivity model for nucleophilic aromatic substitution (SN Ar) using simple descriptors
We report a multivariate linear regression model able to make accurate predictions for the
relative rate and regioselectivity of nucleophilic aromatic substitution (SNAr) reactions based …
relative rate and regioselectivity of nucleophilic aromatic substitution (SNAr) reactions based …
A Statistical Modeling Approach to Catalyst Generality Assessment in Enantioselective Synthesis
Selecting the optimal catalyst to impart high levels of enantioselectivity in a new
transformation is challenging because the ideal molecular requirements of the catalyst for …
transformation is challenging because the ideal molecular requirements of the catalyst for …
Relative Generality and Risk: Quantitative Measures For Broad Catalyst Success
M Sanocki, H Russell, J Handjaya, J Reid - 2024 - chemrxiv.org
The performance of chiral catalysts is typically evaluated against empirical reaction outputs
like yield and selectivity with traditional analyses limited to a single model system …
like yield and selectivity with traditional analyses limited to a single model system …
A generally applicable quantitative reactivity model for nucleophilic aromatic substitution built from simple descriptors
We report a multivariate linear regression model able to make accurate predictions for the
rate and regioselectivity of nucleophilic aromatic substitution (SNAr) reactions based on the …
rate and regioselectivity of nucleophilic aromatic substitution (SNAr) reactions based on the …