Table 1.
Free Energies of Reduction, ΔGaq,298K (in kcal/mol), of Selected RNS and ROS at the PCM(water)/B3LYP/6-31+G**//B3LYP/6-31G* and PCM(water)/G3(MP2)//B3LYP/6-31G* (in parentheses) Levels of Theory.
| Entry | Δ G 298K,red |
|---|---|
| ONOOCO2– + 2e– / NO2– + CO32– | -242.5 (-236.5) |
| N2O4 + 2e– / 2NO2– | -240.3 (-232.1) |
| cis-ONOOH + 2e– / HO– + NO2– | -237.1 (230.3) |
| trans-ONOOH + 2e– / HO– + NO2– | -235.6 (-231.8) |
| trans-ONOO– + 2e– / O2– + NO2– | -170.5 (-158.0) |
| cis-ONOO– + 2e– / O2– + NO2– | -166.3 (-153.9) |
| •NO3 + e– / NO3– | -152.3 (-155.0) |
| NO+ + e– / •NO | -146.6 (-140.7) |
| DMPO•+ + e– / DMPO | -139.7 (-147.8) |
| •N3 + e– / N3– | -124.1 (-121.0) |
| •NO2 + e– / NO2– | -120.4 (-116.8) |
| •OH + e– / HO– | -118.9 (-120.0) |
| CO3•– + e– / CO32- | -103.3 (-115.9) |
| N2O4 + e– / N2O4•– | -102.0 (-115.3)a |
| HO2• + e– / HO2– | -97.2 (-97.0) |
| cis-ONOOH + e– / cis-ONOOH•– | -86.5 (-78.6) |
| •NH2 + e– / NH2– | -85.9 (-89.9) |
| trans-ONOOH + e– / trans-ONOOH•– | -83.3 (-80.0)b |
| •NO + e– / 3NO– | -82.6 (-69.0) |
| ONOOCO2– + e– / ONOOCO2•2– | -81.7 (-68.1) |
| trans-ONOO– + e– / trans-ONOO•2– | -62.8 (-50.0) |
| cis-ONOO– + e– / cis-ONOO•2– | -55.7 (-45.9)b |
| O2•– + e– / O22– | -53.7 (-49.6) |
a
Calculation using NO2– and •NO2 as products for G3(MP2) only and could be an overestimate.
b
Energies for cis-ONOOH•– and trans-ONOO•2– were used for the G3(MP2) calculation only.