Mechanistic Insights into the Racemization of Fused Cyclopropyl Isoxazolines

Org Lett. 2020 Mar 20;22(6):2113-2117. doi: 10.1021/acs.orglett.9b04236. Epub 2019 Dec 20.

Abstract

Experimental and computational studies of the unexpected racemization of enantiopure fused cyclopropyl isoxazolines are reported. These studies offer insights into the mechanism of racemization, quantify the position of the transition state on the dipolar-diradical continuum, and establish a relationship between the structure and stability of this class of compounds. Experimental and computed energy barriers for racemization are also presented.