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. 2019 Apr 18;10(20):5283–5289. doi: 10.1039/c9sc00501c

Table 5. Free activation energy ΔG4→TS2 for the proton elimination process in Au-catalyzed reaction of 1.

Inline graphic
Entry 1 R2 Ar Activation energy b (kcal mol–1)
1 1d Ph p-O2NC6H4 24.4
2 1a Ph Ph 31.2
3 1t tBu p-O2NC6H4 31.9
4 1t tBu p-O2NC6H4 16.3 a

aWith pyridine.

bAt the level of ωB97XD/SDD for Au and 6-31G(d,p) for other elements.