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. 2016 Jun 16;7(10):6369–6380. doi: 10.1039/c6sc01289b

Scheme 1. Correlation between experimental and calculated rates for ordering the rearrangement pathways of 1aG values (blue) calculated using UB3LYP/6-31G*, gas phase, 298 K, Gaussian'09, all energy values are in kcal mol–1).

Scheme 1