Bond dissociation energy of the phenol OH bond from ab initio calculations

Phenol is an important antioxidant, and a common intermediate in combustion reactions. However, considerable controversy exists over the correct value of the phenol OH bond dissociation energy (BDE). The authors evaluate this BDE as 89.0 ± 1.0 kcal mol−1 using the CBS-APNO, G3 and G3B3 computational methods.