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. Author manuscript; available in PMC: 2012 May 18.
Published in final edited form as: J Am Chem Soc. 2011 Apr 22;133(19):7577–7584. doi: 10.1021/ja201726q

Table 5.

Gas Phase Values of ΔH‡298 for C–CF3 Bond-Formation from [(bpy)PdIV(p-XC6H4)(CF3)(F)]+[a]

graphic file with name nihms-291039-f0028.jpg

X ΔH‡298 (kcal/mol) σ +
NMe2 6.89 −1.70
NH2 7.10 −1.30
OH 7.71 −0.92
OMe 7.86 −0.78
SMe 7.79 −0.60
Me 9.19 −0.30
F 8.41 −0.07
H 9.41 0
CF3 9.43 0.53
CN 9.23 0.71
NO2 9.23 0.78
[a]

Complexes are calculated using CEP-31G(d)/M06 level of theory.