. 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 7.

DFT calculated energies (PCM, ε=4.0)

Axial ligand	BE_O-H (Kcal/mol)	Relative ΔBE_O-H (Kcal/mol)	Relative IE (Kcal/mol)	Relative E_proton (Kcal/mol)
⁻SMe (Model B)	−96.3	0	0	0
Imidazole	−92.3	+4.0	−28.5	32.5
F⁻	−97.5	−1.2	−8.0	6.8