Title of article :
Change of the tautomeric preference for radical cation of pyruvic acid. DFT studies in the gas phase
Author/Authors :
Raczyńska, Ewa Daniela Department of Chemistry - Warsaw University of Life Sciences , Poland , Hallmann, Malgorzta Department of Chemistry - Warsaw University of Life Sciences , Poland , Duczmal, Kinga Department of Chemistry - Warsaw University of Life Sciences , Poland
Abstract :
Keto-enol tautomerism was investigated for ionized pyruvic acid using the DFT(B3LYP) method and the larger basis sets [6-31++G(d,p), 6-311++G(3df, 3pd) and aug-cc-pVDZ]. Change of the tautomeric preference was observed when going from the neutral to ionized tautomeric mixture. Ionization favors the enolization process (ketoenol) of pyruvic acid, whereas the ketonization (ketoenol) is preferred for the neutral system. Ionization influences also -electron delocalization, which increases exceptionally in the enol form, and slightly decreases in the keto form.
Keywords :
Pyruvic acid , Keto-enol tautomerism , Ionization effect , DFT
Journal title :
Astroparticle Physics
