engleski

DFT study of rearrangements in cyclopentylheptenyl carbocations

Carbocation rearrangements relevant to sterol biosynthesis were investigated computationally by using the model cyclopentylheptenyl carbocations 1A and 1B. Five different rearrangement pathways of these equilibrating cations were located at the potential energy surface (PES), all calculated at the B3LYP/6-31G(d) level of theory. Each of these five distinct pathways differs from previous mechanistic proposals, and each involves new and unusual intermediates.

DFT calculation; carbocation; sterol biosynthesis; reaction mechanism; biomimetic rearrangement

nije evidentirano