title: Axial and equatorial cyclohexylacyl and tetrahydropyranyl-2-acyl radicals. An experimental and theoretical study.
abstract: Axial and equatorial cyclohexylacyl and tetrahydropyranyl-2-acyl radicals gave distinct EPR spectra thanks to surprisingly large beta-hydrogen atom hyperfine splittings that enabled them to be characterized and monitored. DFT computations indicated that the axial species (X = CH(2)) had a higher barrier to rotation about the (O)C(alpha)-C(beta) bond. The computed difference Delta H degrees for the axial and equatorial radicals (R = H, X = CH(2)) was 0.8 kcal mol(-)(1).
authors.affiliation: National Institute for Nanotechnology, National Research Council of Canada, W6-010 ECERF, 9107 116th Street, Edmonton, AB, Canada T6G 2V4.
authors.forename: Gino A
authors.initials: GA
authors.lastname: DiLabio
authors.forename: Keith U
authors.initials: KU
authors.lastname: Ingold
authors.forename: Mark D
authors.initials: MD
authors.lastname: Roydhouse
authors.forename: John C
authors.initials: JC
authors.lastname: Walton