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Ab initio study of the tautomeric forms of some quinolinediones

✍ Scribed by Monica Bartolomei; Maurizio Cignitti; Marina Cotta Ramusino; Gianfranco La Manna

Book ID
113258214
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
319 KB
Volume
330
Category
Article
ISSN
0166-1280

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Ab initio SCRF calculations have been carried out for the prototropic tautomerism of 2-thiopyrimidine (2TP) in gas phase and in solution. In the gas phase the thiol tautomer is the more stable species in keeping with the reported IR spectra in isolated matrices. In polar solvents the thione tautomer

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Approximate minimum energy reaction paths have been calculated for two thioketone-enethiol tautomeric systems using an ab initio SCF-MO method. The calculations indicate nearly equal stabilities of the isolated tautomers in both systems and an energy barrier of ca. 85 kcal/mol for their interconvers