Journal of Physical Chemistry A, Vol.107, No.30, 5874-5875, 2003
The local HSAB principle and bond dissociation energy of p-substituted phenol
The calculation of the XC6H4O-H bond dissociation energy (BDE) in a set of p-substituted phenols using the local hard and soft acids and basis principle (HSAB) is described. The expression for the interaction energy (DeltaE(int)) in terms of the chemical potentials of the reagents (muXC(6)H(4)mu(H),UH) and the atomic hardness fragments (eta(O), eta(H)) provides good gas-phase BDE values.