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A comparison of the Hammett acidity function method for determination of pKa values with the Bunnett-Olsen and excess acidity function methods

✍ Scribed by Johnson, C. David; Stratton, Belinda

Book ID
120601595
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
425 KB
Volume
52
Category
Article
ISSN
0022-3263

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## Abstract Energies of different conformers of 22 amino acid molecules and their protonated and deprotonated species were calculated by some density functional theory (DFT; SVWN, B3LYP, B3PW91, MPWB1K, BHandHLYP) and wave function theory (WFT; HF, MP2) methods with the 6‐311++G(d,p) basis set to o