title: A DFT study on the thermal aryl migration in aryliodonium ylides. Support for a concerted mechanism.
abstract: A DFT study on the intramolecular thermal phenyl migration in iodonium ylides supports a concerted mechanism. In contrast to the two, different than each other, suggested mechanisms, involving only intermediates, this study indicates a single-step, transition-state one--involving a five-membered cyclic ring--with no intermediates. The frontier-orbital-controlled migration also confirms the different thermal behavior of two different ylides.
authors.affiliation: Laboratory of Applied Quantum Chemistry, and Laboratory of Organic Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, Thessaloniki 541 24, Greece. bakalbas@chem.auth.gr
authors.forename: Evangelos G
authors.initials: EG
authors.lastname: Bakalbassis
authors.forename: Spyros
authors.initials: S
authors.lastname: Spyroudis
authors.forename: Elizabeth
authors.initials: E
authors.lastname: Tsiotra