Influence of ion pairing, steric effects, and other specific interactions on the reactivity of thioanions with chloronitrobenzenes. Nucleophilic aromatic substitution vs. reduction

1991 ◽  
Vol 56 (13) ◽  
pp. 4274-4279 ◽  
Author(s):  
Stefano Montanari ◽  
Cristina Paradisi ◽  
Gianfranco Scorrano
Keyword(s):  
Ion Pairing ◽  
Nucleophilic Aromatic Substitution ◽  
Steric Effects ◽  
Specific Interactions ◽  
Aromatic Substitution

scholarly journals Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies

2021 ◽  
Author(s):  
Kjell Jorner ◽  
Tore Brinck ◽  
Per-Ola Norrby ◽  
David Buttar
Keyword(s):  
Machine Learning ◽  
Activation Energies ◽  
Accurate Prediction ◽  
Nucleophilic Aromatic Substitution ◽  
Aromatic Substitution ◽  
Mechanistic Modelling

Hybrid reactivity models, combining mechanistic calculations and machine learning with descriptors, are used to predict barriers for nucleophilic aromatic substitution.

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