Journal of Physical Chemistry A, Vol.122, No.40, 8058-8061, 2018
Secondary Carbocations in the Biosynthesis of Pupukeanane Sesquiterpenes
The results of quantum chemical calculations on putative biosynthetic carbocation cyclization/rearrangements leading to pupukeanane and related sesquiterpenes indicate that a secondary carbocation proposed as an intermediate is not a minimum on the potential energy surface and instead resides in a region of the potential energy surface associated with a plateau containing multiple exit channels.