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

Pubblicato online: 27 mag 2014

Pagine: 25 - 30

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

Parole chiave

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

© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

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