The DFT calculations of pK_a values of the cationic acids of aniline and pyridine derivatives in common solvents

Publié en ligne: 27 mai 2014

Pages: 25 - 30

DOI: https://doi.org/10.2478/acs-2014-0005

Mots clés

pKa, acid dissociation constant, DFT, B3LYP, IEFPCM, anilinium ion, pyridinium ion

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