Ym. Sun et al., Evaluation of a combined quantum chemical method used in calculating O-H bond dissociation enthalpy, CHIN J CHEM, 19(7), 2001, pp. 657-661
O-H bond dissociation enthalpies (BDE) for a variety of substituted phenols
were calculated using a combined quantum chemical method. It is found that
the calculated O-H BDE correlated well with the recommended values, except
for ortho-tert-butyl substituted phenols. For the electron-donating group
substituted phenols the calculated O-H BDE are slightly higher than the rec
ommended values, however, for the electron-withdrawing group substituted ph
enols the calculated O-H BDE are slightly lower than the recommended values
.