A CCSD estimation of the O–H bond dissociation enthalpies of pyrogallol

Abstract

There is much debate on the homolytic O–H bond dissociation enthalpy (BDE) of pyrogallol. By means of a coupled-cluster method with single and double excitations at the 6-31+G* level, four BDEs corresponding to the three hydroxyl groups of pyrogallol were calculated, one of which supports the experimental value determined by time-resolved photoacoustic calorimetry. The other three are reported for the first time and are of significance to provide deeper insight into the H-atom donation behavior of pyrogallol.