Table 3.
Thermochemistry of quinones (Q), semiquinones (Q•–) and their complexes with GSNO
| Moleculea | E (Hartree) |
μ (D) |
ΔE (kcal/mol) |
|||
|---|---|---|---|---|---|---|
| Q | Q•– | Q | Q•– | Q | Q•–b | |
| PHQ | −688.77797338 | −688.90293214 | 8.9 | 12.8 | -- | −78.41 |
| JQ | −610.35060463 | −610.47293281 | 4.7 | 7.9 | -- | −76.76 |
| NQ | −535.12944531 | −535.25657472 | 1.9 | 4.8 | -- | −79.77 |
| UBQ | −649.82125142 | −649.95275856 | 1.6 | 1.9 | -- | −82.52 |
| GSNO-PHQ | −1012.54397120 | −1012.68059280 | 21.5 | 17.8 | −6.19 | −13.51 |
| GSNO-JQ | −934.11759531 | −934.24714382 | 8.9 | 7.8 | −6.81 | −11.34 |
| GSNO-NQ | −858.89252027 | −859.02748940 | 10.8 | 8.7 | −4.36 | −9.28 |
| GSNO-UBQ | −973.585648724 | −973.73596832 | 13.8 | 14.1 | −5.19 | −16.99 |
a
Corresponding values for GSNO are: E = −323.75613383 and μ = 12.4 D
b
The stabilization energy for the formation of Q•– is determined by ΔE = [E(Q•–) - E (Q)](627.503) kcal/mol. The goodness of these results was assessed with the formation energies for PHQ (−12.1 kcal/mol) and NQ (−23.1 kcal/mol). These values are in excellent agreement with the experimental values of −11.1 kcal/mol and −23.3 kcal/mol, respectively [63].