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

Nikmaram, F.R.; Mohamadi, A.; Agaie, M.; Moradi, F.; Ghahrmani, M.

Manuscript ID : 516243 Visit : 205 Page: 67 - 72

20.1001.1.20083815.2012.6.3.8.8

Article Type: Original Research

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

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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.

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