Nuclear Magnetic Resonance (NMR), Infrared (IR) and Mass Spectrometry (MS) study of keto-enol tautomerism of isobenzofuran-1(3H)-one derivatives
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چکیده
منابع مشابه
Thermodynamic Study and Total Energy Calculation for three systems of Enol↔Keto Tautomerism
Using Hartree–Fock (HF) and ِِDensity Functional Theory (DFT) calculations the thermodynamic properties such as thermal energy , , thermal enthalpy , , thermal entropy , , thermal Gibbs free energy , , heat capacity ,Cv, and molecular structures of several species involving in keto↔enol tautomerism related to acetaldehyde (A), 5,5-dimethyl-1,3-cyclohexanedione (dimedone) and acetylacetone (AA) h...
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We theoretically investigate the mechanism of tautomerism in the gas-phase acetylacetone molecule. The minimum energy path between the enolone and diketo forms has been computed using the Nudged-Elastic Band (NEB) method within the density-functional theory (DFT) using the projector augmented-wave method and generalized gradient approximation in Perdew-Wang (PW91) parametrization. The lowest tr...
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Naphthoquinones are natural aromatic compounds that can be discovered in various plant families. In recent times a diversity of biological activities of these compounds has been reported. In most cases, these pharmacological activities are related to redox and acid-base properties, which can be modulated synthetically by modifying the substituents attached to the 1, 4- naphthoquinone ring, in o...
متن کاملTautomerism of isoguanosine and solvent-induced keto-enol equilibrium.
Ultraviolet and infrared absorption spectroscopy, in aqueous and non-aqueous media, have been employed to study the tautomerism of 9-substituted isoguanines, including the nucleoside isoguanosine. With the aid of a series of model compounds, it was shown that 9-substituted isoguanines, and isoguanosine, in aqueous medium are predominantly in the form N (1) H, 2-keto-6-amino. In dioxane solution...
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ژورنال
عنوان ژورنال: Journal of Molecular Structure
سال: 2016
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2016.02.015