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. Author manuscript; available in PMC: 2025 Apr 4.
Published in final edited form as: Free Radic Biol Med. 2017 Dec 22;115:395–404. doi: 10.1016/j.freeradbiomed.2017.12.027

Table 1.

Calculated free energies of reaction (ΔG298K, kcal/mol) of oxygen-centered free radical species to form nitronyl spin adducts at the PCM/B3LYP/6–31+G(d,p)//B3LYP/6–31G(d) level of theory.

Radical Adduct PBN 5
-O2− 19.8 1.6(12.6)a
-O2H 2.1 3.2
-OH −32.7 −31.1
-OONOb 32.5 −6.7
-HOONOc −23.4 −20.4
a

With two explicit water molecules.

b

Triplet products of a O-3 cis-OONO adduct.

c

Triplet products of a O-3 trans-HOONO adduct.