1.
J Nat Prod
; 79(10): 2744-2748, 2016 10 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27676594
RESUMO
Density functional theory (DFT) calculations are used to probe the validity of mechanistic proposals for the conversion of isozizanoic acid to 12-norisoziza-5-ene, a reaction that occurs during steam distillation of vetiver oil. While this conversion corresponds overall to a simple decarboxylation, a multistep mechanism involving carbocation intermediates is supported by the computational results.