Germacrene D Cyclization: An Ab Initio Investigation
نویسنده
چکیده
Essential oils that contain large concentrations of germacrene D are typically accompanied by cadinane sesquiterpenoids. The acid-catalyzed cyclization of germacrene D to give cadinane and selinane sesquiterpenes has been computationally investigated using both density functional (B3LYP/6-31G(*)) and post Hartree-Fock (MP2/6-31G(* *)) ab initio methods. The calculated energies are in general agreement with experimentally observed product distributions, both from acid-catalyzed cyclizations as well as distribution of the compounds in essential oils.
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ورودعنوان ژورنال:
- International Journal of Molecular Sciences
دوره 9 شماره
صفحات -
تاریخ انتشار 2008