6533b82efe1ef96bd1292657
RESEARCH PRODUCT
Ab initio study of the tautomeric forms of some quinolinediones
Marina Cotta RamusinoMonica BartolomeiMaurizio CignittiGianfranco La Mannasubject
CrystallographyHydrogen bondChemistryComputational chemistryIntramolecular forcePhase (matter)Ab initioPhysical and Theoretical ChemistryCondensed Matter PhysicsBiochemistryTautomerSpectral linedescription
Abstract 7,8-dihydroquinoline-4,5 (1 H ,6 H )-dione ( 1 ) and 7,8-dihydroquinoline-2,5-(1 H ,6 H )-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 CHCl 3 solution indicate that the predicted most stable tautomers in the vapour phase remain as such.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1995-01-01 | Journal of Molecular Structure: THEOCHEM |