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

الموضوعات :

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

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تاريخ الإرسال : 05 الثلاثاء , صفر, 1437 تاريخ التأكيد : 05 الثلاثاء , صفر, 1437 تاريخ الإصدار : 11 الأحد , شعبان, 1433

الکلمات المفتاحية:

ملخص المقالة :

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.