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A theoretical analysis of Hammett's σ: The evaluation of the substituent constants by the calculated physical constants

✍ Scribed by K. Sekigawa

Publisher
Elsevier Science
Year
1972
Tongue
French
Weight
612 KB
Volume
28
Category
Article
ISSN
0040-4020

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Correlation of the acidity of substitute
Correlation of the acidity of substituted phenols, anilines, and benzoic acids calculated by MNDO, AM1, and PM3 with Hammett-type substituent constants
✍ Rafik Karaman; Jun-Tsu Luke Huang; James L. Fry 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 791 KB

## Abstract Heats of formation and net atomic charges of some 120 structures involving substituted phenols, anilines, and benzoic acids and the corresponding anions were calculated by MNDO, AM1, and PM3 semiempirical methods. The gas phase acidities of substituted phenols and anilines and the net a