ETUDE DFT ET MODELISATION DES REACTIONS D’EPOXYDATION DE COUMARINE ET DE MONOTERPENE (DFT STUDY AND MODELING OF EPOXIDATION REACTIONS FROM COUMARIN AND MONOTERPENE)

@inproceedings{Sameh2016ETUDEDE,
  title={ETUDE DFT ET MODELISATION DES REACTIONS D’EPOXYDATION DE COUMARINE ET DE MONOTERPENE (DFT STUDY AND MODELING OF EPOXIDATION REACTIONS FROM COUMARIN AND MONOTERPENE)},
  author={Ayadi Sameh},
  year={2016}
}
In this work, we study the epoxidation reactions of coumarin and monoterpene such asimperatorine 1 and myrcene 2. Using DFT method with three hybrid functional such asB3LYP and B3PW91 and the basis 6-311G*, we discuss from thermodynamic and kinetic thepossibility and the stereoselectivity of these reactions. The study of the frontier orbitals hasallowed us to compare the reactivity of these molecules in the epoxidation reactions.