Theoretical study of the thermal degradation pathways of abietane skeleton diterpenoids: aromatization to retene

The results of a theoretical study concerning the thermal degradation of abietane skeleton diterpenoids which results in the fully aromatized retene product are presented. The semi-empirical AM1/UHF method has been used to elaborate all reaction pathways that could be encountered during dehydrogenation, demethylation and decarboxylation processes. The topological study of these reaction pathways allows to propose the most probable reaction mechanisms involved in the aromatization of abietic acid to retene. (C) 2003 Elsevier B.V. All rights reserved.