Computational study on the ring-opening reaction of protonated oxirane and methylpropene

A computational study on the intermolecular reaction of protonated oxirane with methylpropene, as a model for initiation of oxidosqualene cyclisation, shows that the S(N)2-like ring opening is strongly exothermic with a low barrier to reaction and establishes the geometry of the intermolecular reaction. (C) 2007 Elsevier Ltd. All rights reserved.