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

Subject Areas : Polymer

F.R.  Nikmaram ¹ ()
A.  Mohamadi ² ()
M.  Agaie ³ ()
F.  Moradi ⁴ ()
M.  Ghahrmani ⁵ ()

Received: 2015-11-17 Accepted : 2015-11-17 Published : 2012-07-01

Keywords:

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.