title: Calculations predict rapid tunneling by carbon from the vibrational ground state in the ring opening of cyclopropylcarbinyl radical at cryogenic temperatures.
abstract: B3LYP/6-31G(d) calculations have been performed on the ring opening of cyclopropylcarbinyl radical 1 to 3-buten-1-yl radical 2. The dynamics of the reaction have been computed with canonical variational transition state theory (CVT), both with and without inclusion of small-curvature tunneling (SCT). The CVT + SCT calculations predict that 1 should undergo rapid and temperature-independent ring opening to 2 at cryogenic temperatures, by tunneling from the lowest vibrational level of 1.
authors.affiliation: Department of Chemistry, University of North Texas, P.O. Box 305070, Denton, Texas 76203-5070, USA.
authors.forename: Ayan
authors.initials: A
authors.lastname: Datta
authors.forename: David A
authors.initials: DA
authors.lastname: Hrovat
authors.forename: Weston Thatcher
authors.initials: WT
authors.lastname: Borden