change of the tautomeric preference for radical cation of pyruvic acid. dft studies in the gas phase
نویسندگان
چکیده
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.
منابع مشابه
Change of the tautomeric preference for radical cation of pyruvic acid. DFT studies in the gas phase
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 ...
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عنوان ژورنال:
journal of the iranian chemical researchجلد ۱، شماره ۱، صفحات ۵۷-۶۵
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