Automated quantum chemistry for estimating nucleophilicity and electrophilicity with applications to retrosynthesis and covalent inhibitors
Nicolai Ree, Andreas H. Göller, Jan H. Jensen
Abstract
Reactivity scales such as nucleophilicity and electrophilicity are valuable tools for determining chemical reactivity and selectivity.
Topics & Concepts
NucleophileElectrophileRetrosynthetic analysisCovalent bondChemistryComputational chemistryComputer scienceStereochemistryOrganic chemistryTotal synthesisCatalysisChemical Reaction MechanismsOrganic Chemistry Cycloaddition ReactionsVarious Chemistry Research Topics