Application of Hammett Constant for Prediction of Acidity Properties of Substituted Benzoic Acid

Abstract

Hammett constants (σ) can be important factor to understanding substitution and position effects on benzoic acid. This report describes a computational study of ∆G◦ and σ for six substituted benzoic acid (X= F,Cl ,OH ,NH2 ,CN,NO2 )and phenylacetic acid substituted (X=OH ,NH2 ) at para and meta positions ingas and aqueousphases by DFT method and comparesit to available experimental and theoretical results.