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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 14.

Calculated Barriers for Reductive Elimination of L1·Pd(Ph)(amidate).

graphic file with name nihms157145u10.jpg
entry GS TS R1 R2 ΔG‡ (kcal/mol)
1 21 9-TS 2,5-OMe 3,5-CF3Ph 17.7
2 24 10-TS 2,5-OMe Cy 19.7
3 25 11-TS 2,5-OMe t-Bu 16.6
4 26 12-TS 2,5-OMe Ph 20.0
5 27 13-TS 2-Me 3,5-CF3Ph 16.6