title: Computational Studies on the Pt(II)-Catalyzed Cycloisomerization of 1,6-dienes into Bicyclopropanes: A Mechanistic Quandary Evaluated by DFT.
abstract: The mechanism of the (bis(phosphanylethyl)phosphane)Pt(2+) catalyzed cyclo-isomerization reaction of 7-methyl-octa-1,6-diene to form 1-isopropylbicyclo[3.1.0]hexane was studied using computational methods. The cyclopropanation step was found to be the turnover-limiting step. The overall reaction proceeds via both a 5-exo and a 6-endo route. W conformations were shown to facilitate cyclopropanation, but do not have any influence on the rate of the 1,2-hydride shifts.
authors.affiliation: The Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, United Kingdom.
authors.forename: Franziska
authors.initials: F
authors.lastname: Bell
authors.forename: Jason
authors.initials: J
authors.lastname: Holland
authors.forename: Jennifer C
authors.initials: JC
authors.lastname: Green
authors.forename: Michel R
authors.initials: MR
authors.lastname: Gagné