Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

Thermochemical parameters, in terms of ΔfH298°(g), ΔfG298°(g) and ΔfG298°(aq) are reported herein for the complete series of chlorinated acetophenone isomers. Satisfactory agreement is obtained between the calculated and the experimental values of ΔfH298°(g) for mono and di-chlorinated isomers. The solvation energies are found to be nearly independent on the degree of chlorination. The solvation of acetophenone and its chlorinated derivatives are found to be mostly endoergic. Enthalpic penalties associated with the steric repulsions between ortho chlorinate atoms with the carbonyl group are estimated.