Theoretical and experimental study of imine-enamine tautomerism of condensation products of propanal with 4-aminobenzoic acid in ethanol

Synthesis (Z) vs (E) Selectivity, Antifungal Activity against Fusarium oxysporum, and Structure-Based Virtual Screening of Novel Schiff Bases Derived from l-Tryptophan

“… 44 This tautomer quantitative ratio largely depends on the solvent polarity, the chemical structures of reactants, and the temperature. 45 In all performed reactions, one of these tautomeric forms was detected. According to the results in Table 2 , the enamine tautomeric forms are more stable than the imine forms, differing in their energy by 0.065–0.081 Hartree.…”

“…These results suggested that the formation of an intermolecular H -bonding influences the reaction pathway, favoring the formation of Z -isomers derived from aliphatic 1,3-dicarbonyl compounds via a kinetic control. 45 …”

High-pressure NMR spectroscopy in studies of the conformational composition of small molecules in supercritical carbon dioxide

“…Therefore, developing approaches to control the conformational ensembles of molecules in a supercritical solvent is very important. A significant progress in studies of conformational state of molecules of biologically active compounds has been achieved recently using NMR spectroscopy [7][8][9][10][11][12][13][14][15][16] and vibrational spectroscopy [17][18][19][20][21][22][23].. A correlation between the distribution of the conformers of ibuprofen in supercritical carbon dioxide and fraction of the polymorphs arising in supercritical sedimentation has been found with the aid of vibrational spectroscopy and MD simulations [20]. This example shows clearly that vibrational spectroscopy can give information on the conformational manifolds of small molecules which would be in a good agreement with MD simulations.…”

Accuracy of Determination of Self-Diffusion Coefficients in Studies of Porphyrin-Based Complexes by 2D DOSY

“…NMR spectroscopy is widely used in investigations of structure and dynamics of small molecular weight compounds [1][2][3][4][5] as well as of relatively large macrocyclic molecules, [6][7][8][9][10][11] including porphyrins. [12][13][14][15] Modern NMR methods play a special role in studied of formation of intermolecular complexes and associates, [16][17][18] and in identifying supramolecular assemblies.…”