Résumé
STO-3G calculations were performed on several 4-substituted 2-oxetanones (β-lactones), with the aim of rationalizing their very different chemical stabilities. A direct correlation was found between the relative thermal stabilities of the substituted β-lactones and the respective energies of their HOMO and LUMO.
langue originale | Anglais |
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Pages (de - à) | 293-303 |
Nombre de pages | 11 |
journal | Journal of Molecular Structure: THEOCHEM |
Volume | 109 |
Numéro de publication | 3-4 |
Les DOIs | |
Etat de la publication | Publié - 1984 |