Bond Energies of Enamines.

ABSTRACT: Energetics of reactive intermediates underlies their reactivity. The availability of these data provides a rational basis for understanding and predicting a chemical reaction. We reported here a comprehensive computational study on the energetics of enamine intermediates that are fundamental in carbonyl chemistry. Accurate density functional theory (DFT) calculations were performed to determine the bond energies of enamines and their derived radical intermediates. These efforts led to the compilation of a database of enamine energetics including a thermodynamic index such as free-energy stability, bond dissociation energy (BDE), and acid dissociation constant (pK _a) as well as a kinetic index such as nucleophilicity and electrophilicity. These data were validated by relat

SUBMITTER: Li Y 

PROVIDER: S-EPMC8867489 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature