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. Author manuscript; available in PMC: 2011 Jun 9.
Published in final edited form as: J Am Chem Soc. 2010 Jun 9;132(22):7645–7655. doi: 10.1021/ja910290c

Scheme 7.

Scheme 7

DFT Predictions for the Ph3PAuSbF6-Catalyzed Reaction ([Au] = AuPH3, L = SbF6, R = H) in 1,2-Dichloroethane and Toluene Solutions, Relative Energies (ΔGDCE, ΔGTol) are in kcal/mol