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

Journal of Applied Chemical Research

مقاله 8، دوره 6، شماره 3، مهر 2012، صفحه 67-72   

نوع مقاله: Research Paper

نویسندگان

F.R. Nikmaram^* ؛ A. Mohamadi؛ M. Agaie؛ F. Moradi؛ M. Ghahrmani

چکیده

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.

کلیدواژه‌ها

Hammett Constant؛ Benzoic acid؛ Phenylacetic acid substituted؛ Aqueous phases