Ab initio study of the tautomeric forms of some quinolinediones

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• 作者：Bartolomei ; Monica ; Cignitti ; Maurizio ; Ramusino ; Marina Cotta ; La Manna ; Gianfranco
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：1995
• 出版时间：January 10, 1995
• 年：1995
• 卷：330
• 期：Complete
• 页码：431-435
• 全文大小：262 K

文摘

7,8-dihydroquinoline-4,5 (1H,6H)-dione (1) and 7,8-dihydroquinoline-2,5-(1H,6H)-dione (2) in their tautomeric oxo and hydroxy forms have been studied by ab initio Hartree-Fock calculations; tautomerization energies predict a more stable hydroxy structure having an intramolecular hydrogen bond for compound 1, whereas the oxo form is slightly preferred for compound 2. Fourier Transform-Infra Red (FT-IR) spectra in CHCl₃ solution indicate that the predicted most stable tautomers in the vapour phase remain as such.