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RISMolecular structure, spectroscopic investigations and computational study on the potential molecular switch of (E)-1-(4-(2- hydroxybenzylideneamino)phenyl)ethanone
This paper presents a combined experimental and theoretical study on an ortho-hydroxy Schiff base
compound, (E)-1-(4-(2-hydroxybenzylideneamino)phenyl)ethanone. The spectroscopic and electrochemical
properties ...
Tautomeric Equilibria Studies by UV-Vis Spectroscopy in β-diketones
In general, β-dicarbonyl compounds may exist in several tautomeric forms. It is well known that the cis-enol form of β-diketones is characterized by a strong intramolecular hydrogen bond. Benzoylacetone (BA) and trifluorobenzoylacetone (TFBA) can...
Tautomerism in pyridazin-3(2H)-one: A theoretical study usingimplicit/explicit solvation models
tThe tautomeric conversion of pyridazin-3(2H)-one 1 into pyridazin-3-ol 2 has been theoretically studiedusing density functional theory (DFT) methods at the B3LYP/6-311++G** level. Two mechanisms havebeen considered for this process: (i) one...
Synthesis, characterization and intramolecular proton transfer of 3,3’-Dihydroxy-4,4’-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol
A newly synthesized Schiff base, 3,3’-Dihydroxy-4,4’-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol, was characterized experimentally. Its geometries optimization, tautomerization, assignment of the IR bands and NMR chemical shifts were...
Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study
Investigation of tautomerism and transition states in a derivative of 1,3,4-oxadiazole (A, B, C and D)
in the gas phase and in solution and in a micro hydrated environment with 1–3 water molecules was
performed by calculations...
Tautomeric stability, molecular structure, NBO, electronic and NMR analyses of salicylideneimino-ethylimino-pentan-2-one
Abstract
The experimental and theoretical studies on asymmetrical Schiff base, salicylideneimino-ethylimino-pentan-2-one (SEIPO) were studied. The tautomerism of SEIPO was also studied by calculations using density functional theory (DFT...
Conformational analysis, tautomerization, IR, Raman, and NMR studies of benzyl acetoacetate
results. NMR studies indicate that BAA exists mainly as a keto tautomer in all considered solutions. The Gibbs energies for keto/enol tautomerization were calculated at the B3LYP level, with several basis sets, in both gas phase and CH3CN solution (using...
Tautomerism, conformational analysis, and spectroscopy studies of 3-bromo-pentane-2,4-dione
Molecular structures of the stable conformers of cis-enol and keto forms of 3-bromo-pentane-2,4-dione (α-bromo-acetylacetone, BrAA) have been investigated by means of Density Functional Theory (DFT) calculations and the ...
Experimental and Theoretical Studies on the Tautomerism in 2-Aminopyridines and 2(1H)-pyridinones: Synthesis of 2-Amino-4-aryl-3-cyano-6-(3,4-dimethoxyphenyl)pyridines and 4-Aryl-3-cyano-6-(3,4-dimethoxyphenyl)-2(1H)-pyridinones
Under solvent-free conditions and in one-pot, a series of 2-amino-4-aryl-3-cyano-6-(3,4-dimethoxyphenyl)-
pyridines and 4-aryl-3-cyano-6-(3,4-dimethoxyphenyl)-2(1H)-pyridinones were prepared using 3,4-
dime ...
A theoretical study of RNA base pairs: Conformational and kinetic study of Uracil
In this study the stability order and tautomeric equilibriums of the
uracil conformers were investigated at the HF, MP2 and B3LYP levels of
theory using different types of basis sets. Furthermore the compound
method, CBS-4M...