title: Computational study of factors controlling the boat and chair transition states of Ireland-Claisen rearrangements.
abstract: The origins of the boat transition state preference in the Ireland-Claisen rearrangements studied experimentally by Kishi and co-workers have been explored computationally with Density Functional Theory. Steric interactions in the chair transition states were identified as the principal reason for the boat transition state preference.
authors.affiliation: Chemistry Department, Bogazici University 34342, Bebek, Istanbul, Turkey.
authors.forename: Seref
authors.initials: S
authors.lastname: Gül
authors.forename: Franziska
authors.initials: F
authors.lastname: Schoenebeck
authors.forename: Viktorya
authors.initials: V
authors.lastname: Aviyente
authors.forename: K N
authors.initials: KN
authors.lastname: Houk
mesh_terms: D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure