Application of Hammett Constant for Prediction of Acidity Properties of Substituted Benzoic Acid
محورهای موضوعی : پلیمر
F.R. Nikmaram
1
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A. Mohamadi
2
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M. Agaie
3
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F. Moradi
4
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M. Ghahrmani
5
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کلید واژه:
چکیده مقاله :
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.