ChemInform Abstract: New Data on Heteroarene Thiocyanation by Anodic Oxidation of NH4SCN. The Processes of Electroinduced Nucleophilic Aromatic Substitution of Hydrogen.
Hybrid reactivity models, combining mechanistic calculations and machine learning with descriptors, are used to predict barriers for nucleophilic aromatic substitution.
AbstractAn asymmetric organocatalytic nucleophilic aromatic substitution reaction of azlactones with electron-deficient aryls was established. A variety of α-aryl α-alkyl α-amino acid esters and peptides were obtained in decent yields and stereoselectivities. A new bifunctional catalytic mode involving charge-transfer interaction and hydrogen bonding is proposed to explain the enantioselectivity.
Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies