. Author manuscript; available in PMC: 2010 Jun 10.

Published in final edited form as: J Am Chem Soc. 2009 Jun 10;131(22):7869–7878. doi: 10.1021/ja901868q

Table 6.

Calculated ΔE’s (Kcal/mol, PCM, ε=4.0) for compound 0 with different axial ligands

Axial Ligand (X)	ΔE_protonation	ΔE_{O-O Heterolysis}	ΔE_{O-O Homolysis}	ΔE_H-atom (C-H_alkane)
Thiolate	−33	−46	+28	5.2
Imidazole	−9	−20	+26	5.8
F⁻	−29	−40	+24	4.4