Computational study of factors controlling the boat and chair transition states of Ireland-Claisen rearrangements.
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.
Gül
Seref
S
Chemistry Department, Bogazici University 34342, Bebek, Istanbul, Turkey.
Schoenebeck
Franziska
F
Aviyente
Viktorya
V
Houk
K N
KN
D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure