. Author manuscript; available in PMC: 2021 Oct 18.

Published in final edited form as: J Am Chem Soc. 2019 Dec 20;142(1):85–88. doi: 10.1021/jacs.9b12227

Table 1.

Trajectory Results Starting from 13^‡, a Low-Energy Conformational Analog, and an 8-ax-Derived Analog^a

system	inversion (9-I/10-I)	retention (9-R/10-R)	ratio
8-eq, TS 13^‡	360	30	92.3:7.7
second-lowest TS	328	32	91.1:8.9
		weighted: 91.7:8.3 (±2.0)
		experiment: 90:10
8-ax, lowest-energy TS	373	42	89.9:10.1 (±3.0)
		experiment: 87:13

See the SI for the TS structures and error analysis.