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. Author manuscript; available in PMC: 2010 Feb 20.
Published in final edited form as: J Org Chem. 2009 Feb 20;74(4):1464–1472. doi: 10.1021/jo801958r

Table 4.

Proton affinities and relative free energies for transformations A and B, using

graphic file with name nihms90007f15.jpg R ΔH(1) ΔH(2) ΔG(3)
(in kcal/mol)
A1) Ph 353.9 341.2 327.7
A2) 4-CN-Ph 342.6 330.4 320.8
A3) C6H13 358.8 345.3 331.7
B1) Ph 354.5 344.0 330.0
B2) 4-CN-Ph 334.9 325.4 314.7
B3) C6H13 381.4 367.3 352.0
(1)

: B3LYP/6-31G*, gas-phase, r.t.;

(2)

: B3LYP/6-31+G*, gas-phase, r.t.;

(3)

: B3LYP/6-31G*, CPCM toluene, −20°C.