Acidity of the chlorinated phenols: DFT study and experiential affirmation.

A quantum mechanical density functional theory (DFT) was successfully developed for the estimation of pK values of chlorinated phenols in aqueous solution with a precision of 0.9 pK units. The MP2/6-311++G(d,p)//B3LYP/6-31+G(d) level of theory was used for the gas phase calculation.