Croatica Chemica Acta, Vol. 59 No. 3, 1986.
Izvorni znanstveni članak
MNDO Study of Tautomerism in 3-Acetyltetramic Acid
Mirjana Eckert-Maksić
; Department of Organic Chemistry and Biochemistry, »Rudjer Bošković" Institute, 41001 Zagreb, Croatia, Yugoslavia
Ljiljana Maksimović
; Department of Organic Chemistry and Biochemistry, »Rudjer Bošković" Institute, 41001 Zagreb, Croatia, Yugoslavia
Sažetak
The tautomerism of 3-acetyltetramic acid was investigated by using the semiempirical MNDO method. Calculations predict that the exo-enol tautomers (B and D) are more stable than the endo-enol forms (A and Cl. The estimated !1Hr's are -473.7, -475.2, -457.5 and -453.4 kjoule mol:", respectively. Lactim tautomers A' and B' are found to be by ca. 22 kjoule mol? less stable than the corresponding lactam tautomers A and B. The origtn of relative stabilities of tautomers is elucidated by the energy partitioning technique.
Ključne riječi
Hrčak ID:
177303
URI
Datum izdavanja:
25.7.1986.
Posjeta: 431 *