Germacrene D Cyclization: An Ab Initio Investigation

International Journal of Molecular Sciences

关键词: germacrene D;    cadinene;    muurolene;    amorphene;    selinene;    density functional theory;    ab initio molecular orbital theory;   

DOI  :  10.3390/ijms9010089

来源: mdpi

【 摘 要 】

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.

【 授权许可】

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