DFT calculations of O–H⋯O 1H NMR chemical shifts in investigating enol-enol tautomeric equilibria: Probing the impacts of intramolecular hydrogen bonding vs stereoelectronic interactions
Michael G. Siskos, Panayiotis C. Varras, Ioannis P. Gerothanassis
Topics & Concepts
TautomerChemistryEnolIntramolecular forceChemical shiftSteric effectsHydrogen bondComputational chemistryKeto–enol tautomerismRing strainDensity functional theoryProton NMREquilibrium constantHydrogenNuclear magnetic resonance spectroscopyRing (chemistry)MoleculeStereochemistryPhysical chemistryOrganic chemistryCatalysisMolecular spectroscopy and chiralityCrystallography and molecular interactionsMolecular Spectroscopy and Structure