-
-
-
Open Access Article
1 - Change of the tautomeric preference for radical cation of pyruvic acid. DFT studies in the gas phase
Ewa Daniela Raczyńska Malgorzta Hallmann Kinga DuczmalKeto-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 m MoreKeto-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. Manuscript profile
List of Articles Ewa Daniela Raczyńska
-
The rights to this website are owned by the Raimag Press Management System.
Copyright © 2021-2024