Theoretical studies on farnesyl cation cyclization: Pathways to pentalenene

Studies are conducted using quantum chemical computations, on possible polycyclization pathways of the farnesyl cation leading to the complex sesquiterpene pentalenene. Direct deprotonation of intermediates on these pathways leads to sesquiterpene byproducts, such as humulene, protoludene and asterscadiene, supporting the idea that a key function of pentalenene synthase is to regulate the timing and location of proton removal.