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. Author manuscript; available in PMC: 2010 Nov 25.
Published in final edited form as: J Am Chem Soc. 2009 Nov 25;131(46):16720–16734. doi: 10.1021/ja9044357

Table 9.

Calculated Reaction Barriers for the Oxidative Addition of PhCl with L1Pd.

graphic file with name nihms157145u9.jpg
entry GS TS R1 R2 ΔG‡ (kcal/mol)
1 3 3-TS 2,5-OMe 3,5-CF3Ph 20.1
2 4 4-TS 2,5-OMe Cy 10.8
3 5 5-TS 2,5-OMe t-Bu 20.1
4 6 6-TS 2,5-OMe Ph 16.5
5 7 7-TS 2-Me 3,5-CF3Ph 20.4