. 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 3.

Distortion/interaction analysis for the oxidative addition transition states. Energies are in kcal/mol.

entry	Structure	R₁	R₂	ΔG^‡	ΔE_dist^‡ (alkyne)^a	ΔE_int^‡
1	TS1a	H	H	27.9	51.6	−89.0
2	TS1b-A	Me	H	26.2	57.3	−91.6
3	TS1b-B	Me	H	28.7	58.5	−88.2
4	TS1k-A	CH=CH₂	H	19.8	19.0	−69.3
5	TS1k-A′	CH=CH₂	H	28.2	54.2	−89.5
6	TS1k-B	CH=CH₂	H	32.5	58.9	−88.6

Energy to distort alkynes to transition state geometry.

Energy of interaction between the distorted alkyne and the Ni(PR₃)-aldehyde complex in the transition state.