Keto_Enol Tautomerism in Pyruvic Acid-Theoretical (HF, MP2 and DTF in the Vacuo) Studies

• Autorzy: Raczyńska E. , Duczmal K. , Darowska M.
• Języki publikacji: EN

Abstrakty

EN

Extended quantum-chemical calculations {HF, MP2, DFT(B3LYP) in vacuo} were performed for neutral pyruvic acid and its enol forms. Among various tautomers-rotamers considered, three keto (Tce, Tte and Cte) and six enol structures (E1-E6) are found to be thermodynamically stable. The stability order for the keto and enol isomers: Tce > Tte > Cte > E1 > E2 > E3, E4, E5 > E6 is the same at each level of computations. The keto Tce structure has the lowest Gibbs free energy (G). The G value of the most stable enol E1 structure is larger than those of the three keto structures by a few kcal mol-1.

Słowa kluczowe

EN

pyruvic acid; keto-enol tautomerism; stability order; ab initio calculations

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2005
• Tom: Vol. 79 / nr 4
• Strony: 689--697
• Opis fizyczny: Bibliogr. 21 poz, rys.

Twórcy

autor

Raczyńska E.

• Department of Chemistry, Agricultural University (SGGW), Nowoursynowska 159c, 02-776 Warszawa, Poland

autor

Duczmal K.

• Department of Chemistry, Agricultural University (SGGW), Nowoursynowska 159c, 02-776 Warszawa, Poland

autor

Darowska M.

• Department of Chemistry, Agricultural University (SGGW), Nowoursynowska 159c, 02-776 Warszawa, Poland

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