Molecular Modeling of the Kinetic Isotope Effect for the [1,5]-Sigmatropic Rearrangement of cis-1, 3-Pentadiene

March 1, 1993

Journal Article

Molecular Modeling of the Kinetic Isotope Effect for the [1,5]-Sigmatropic Rearrangement of cis-1, 3-Pentadiene

Abstract

The primary kinetic isotope effect for the [1,5] sigmatropic rearrangement reaction of cis-1,3-pentadiene is studied by the direct dynamics method.

Revised: January 14, 2020 | Published: March 1, 1993

Citation

Liu Y.P., G.C. Lynch, T.N. Truong, D. Lu, D.G. Truhlar, and B.C. Garrett. 1993. Molecular Modeling of the Kinetic Isotope Effect for the [1,5]-Sigmatropic Rearrangement of cis-1, 3-Pentadiene. Journal of the American Chemical Society 115, no. 6:2408-2415. PNNL-SA-21807. doi:10.1021/ja00059a041