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. Author manuscript; available in PMC: 2012 Aug 10.
Published in final edited form as: Chem Rev. 2011 Jun 28;111(8):5042–5137. doi: 10.1021/cr100212h

Table 20.

B3LYP/6-311++G(d, p)//B3LYP/6-31G(d) transition state energies with respect to initial catalyst-substrate complexesa

graphic file with name nihms307700u14.jpg
TS Catalyst product configuration Eact (kcal/mol)
TS-CC A S 10.4
TS-CC A R 12.0
TS-CC B S 14.7
TS-CC B R 13.4
TS-PT A S 17.6
TS-PT A R 20.3
TS-PT B S 26.0
TS-PT B R 16.3
a

Bold numbers represent favored enantiomer of each step.