keto-enol tautomerism was investigated for ionized pyruvic acid using the dft(b3lyp) method and the larger basis sets [6-31++g(d,p), 6-311++g(3df, 3pd) and aug-cc-pvdz]. change of the tautomeric preference was observed when going from the neutral to ionized tautomeric mixture. ionization favors the enolization process (ketoenol) of pyruvic acid, whereas the ketonization (ketoenol) is preferred ...

Keto-enol tautomerism was investigated for ionized pyruvic acid using the DFT(B3LYP) method and the larger basis sets [6-31++G(d,p), 6-311++G(3df, 3pd) and aug-cc-pVDZ]. Change of the tautomeric preference was observed when going from the neutral to ionized tautomeric mixture. Ionization favors the enolization process (ketoenol) of pyruvic acid, whereas the ketonization (ketoenol) is preferred ...

In the title compound C(14)H(17)N(3)O(2), the dihedral angle between the rings is 16.68 (13)°. Although the compound crystallizes in the keto form, the possibility of keto-enamine-enol-imine tautomerism is explained by a strong intra-molecular N-H⋯O hydrogen bond.

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...

Proton tautomerism is a general phenomenon in organic molecules and plays a vital role in many fields of chemistry and biochemistry. The tautomerism of salicylideneanilines [eq(1)] has attracted a considerable attention because it is closely related to thermoand photochromism. Salicylideneanilines greatly favor the enol form over the cis-keto form in the gas phase. We demonstrate here that the ...

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...

This work presents a study on thermo-optical properties of three Schiff bases (imines) in the solid state. The Schiff bases were obtained by means of mechanochemical synthesis using monosubstituted o-hydroxy aromatic aldehydes and monosubstituted aromatic amines. The keto-enol tautomerism and proton transfer via intramolecular O∙∙∙N hydrogen bond of the reported compounds was found to be influe...