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. Author manuscript; available in PMC: 2010 Mar 2.
Published in final edited form as: J Am Chem Soc. 2010 Feb 17;132(6):2050–2057. doi: 10.1021/ja909562y

Table 5.

Activation free energies for Ni-catalyzed reductive coupling reactions between 1-propynylbenzene and aldehydes.a

graphic file with name nihms176690u3.jpg
entry R3 ΔG‡ (kcal/mol) ΔΔG‡
(kcal/mol)		 major product
TS1-A TS1-B
1 Me 30.8 34.0 3.2 4o-A
2 n-Pr 31.9 34.7 2.8 4o-A
3 i-Pr 32.4 34.9 2.5 4o-A
4 Ph 34.3 38.0 3.7 4o-A
a

B3LYP/LANL2DZ-6-31G(d) free energies with respect to alkyne(diphosphine)nickel complex 5o.