. Author manuscript; available in PMC: 2009 Jan 13.

Published in final edited form as: J Am Chem Soc. 2007 Jun 6;129(25):7990–7999. doi: 10.1021/ja071744g

Table 2.

Key computed thermodynamic properties of 1-3

Compound	E^o_SSCE, V	pK_a^a	ΔH^o_BDE,^b kcal/mol	ΔG^‡,o,^c kcal/mol
1	-1.99	9.5	81.7	17.4
2	-2.19	15.7	88.1	17.8
3	-1.86	14.0	86.2	18.9

Refers to conjugate acids 4-6.

0 K bond dissociation enthalpy for 7-9.

298 K free energy of activation for H atom abstraction from 1,4-cyclohexadiene.