Quantum chemical study of the tautomerism of 2-acetylcyclopentane-1,3-dione.

Autor: Avakyan, V., Gromak, V., Kurbako, V.
Zdroj: Bulletin of the Academy of Sciences of The USSR, Division of Chemical Science; 1989, Vol. 38 Issue 10, p2188-2191, 4p
Abstrakt: An AM-1 LCAO MO calculation showed than the isomer with an enolized C=O bond in the sidechain stabilized by intramolecular hydrogen bonding is the thermodynamically most favorable among the three tautomers of 2-acetylcyclopentane-1,3-dione. The energy of the intramolecular hydrogen bond is about 8 kcal/mole. C NMR spectroscopy was used to show that 2-acetylcyclopentane-1,3-dione exists in the exocyclic enol form. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index