Relevant bibliographies by topics / Keto-enol Tautomer

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Academic literature on the topic 'Keto-enol Tautomer'

Author: Grafiati
Published: 5 June 2025
Last updated: 2 August 2025

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Journal articles on the topic "Keto-enol Tautomer"

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Oziminski, Wojciech P., and Agata Wójtowicz. "New theoretical insights on tautomerism of hyperforin—a prenylated phloroglucinol derivative which may be responsible for St. John’s wort ( Hypericum perforatum ) antidepressant activity." Structural Chemistry 31, no. 2 (2019): 657–66. http://dx.doi.org/10.1007/s11224-019-01434-6.

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AbstractThe thermodynamic aspects of keto-enol tautomerism of hyperforin were investigated theoretically using density functional theory methods. At the B3LYP/aug-cc-pVTZ//B3LYP/aug-cc-pVDZ level of theory the enol tautomer dominates the tautomeric mixture and the second enol tautomer 1OH-HB has Gibbs free energy higher by 1.2 kcal/mol, despite possessing an intramolecular hydrogen bond. The purely keto tautomer is less stable by 3.3 kcal/mol compared with the 1OH tautomer, which means that the percentage of the keto tautomer in the tautomeric mixture is only about 0.4%. This is a different pi
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CHARIF, I. E., S. M. MEKELLECHE, and D. VILLEMIN. "SOLVENT EFFECTS ON THE KETO-ENOL TAUTOMERIC EQUILIBRIUM OF TETRONIC AND ETHYL ACETOACETATE CARBON ACIDS: A THEORETICAL STUDY." Journal of Theoretical and Computational Chemistry 09, no. 06 (2010): 1021–32. http://dx.doi.org/10.1142/s0219633610006171.

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The solvent effects on the keto-enol tautomeric equilibriums of ethyl acetoacetate (EAA) and tetronic acid (TA) are theoretically investigated. The present study shows that the most stable keto tautomer of EAA corresponds to the trans diketo, E, Z form; while the most stable enol tautomer corresponds to the structure in which the enolization takes place at the carbonyl group. Our calculations also put in evidence that the keto tautomer of TA prefers the trans diketo, E, E form, while the most stable enol tautomer corresponds to the structure in which the enolization takes place at the carbonyl
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Cysewski, Piotr. "Theoretical Studies on the Tautomeric Properties of Diamino-5-formamidopyrimidines." Zeitschrift für Naturforschung C 53, no. 11-12 (1998): 1027–36. http://dx.doi.org/10.1515/znc-1998-11-1214.

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Abstract The results of theoretical geometry prediction of formamidopyrimidine(fapy)-adenine and fapy-guanine tautomers are presented. Among 54 potential tautomeric structures of fapy-adenine the most stable structure corresponds to the diamino-keto isomer. The solvent effect has insignificant influence on the fapy-adenine tautomers succession. The fapy-guanine has 172 potential isomers. There are three most stable tautomers of this guanine derivative, which may exchange the order depending on the polarity of the environment. In vapour the most probable is the 4-enol-6-keto-diamino tautomer, w
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Hureau, Matthieu, Alain Moissette, and Konstantin Smirnov. "A Spectroscopic Study of Tautomeric Equilibrium of Salicylideneaniline in ZSM-5 Zeolites." Molecules 24, no. 4 (2019): 795. http://dx.doi.org/10.3390/molecules24040795.

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Salicylideneaniline (SA) sorbed in cation-exchanged M-ZSM-5 (M = H+, Li+, Na+, K+, Rb+, Cs+ and Zn2+) zeolites was studied by spectroscopic techniques assisted by quantum-chemical calculations. The nature of extra-framework cations present in the zeolite void was found to affect the spectral signature of the sorbed SA molecule that points to the shift of tautomeric equilibrium between the enol and keto forms. Small size cations, such as H+ and Li+, stabilize a cis-keto SA tautomer along with a enol one in the zeolite structure. The calculations indicate that the sorbed cis-keto tautomer may ha
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Hush, NS, MK Livett, JB Peel, and GD Willett. "Variable-Temperature Ultraviolet Photoelectron-Spectroscopy of the Keto-Enol Tautomers of Pentane-2,4-Dione." Australian Journal of Chemistry 40, no. 3 (1987): 599. http://dx.doi.org/10.1071/ch9870599.

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The HeI photoelectron spectra of pentane-2,4-dione measured at various temperatures have been subjected to a spectrum-stripping technique to enable isolation of the complete HeI photoelectron spectra of the keto and enol tautomers. The resulting spectrum-stripping coefficients allow evaluation of the enolization equilibrium constant at each temperature and subsequently the enthalpy of enolization. Interpretation of the photoelectron spectra is achieved with the use of ab initio molecular orbital calculations. Photoionization of non-bonding oxygen, and π -type electrons, contribute to the low i
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Hall, Victoria M., Jeffery A. Bertke, and Jennifer A. Swift. "Two tautomeric forms of 2-amino-5,6-dimethylpyrimidin-4-one." Acta Crystallographica Section C Structural Chemistry 72, no. 6 (2016): 460–64. http://dx.doi.org/10.1107/s2053229616007403.

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Derivatives of 4-hydroxypyrimidine are an important class of biomolecules. These compounds can undergo keto–enol tautomerization in solution, though a search of the Cambridge Structural Database shows a strong bias toward the 3H-keto tautomer in the solid state. Recrystallization of 2-amino-5,6-dimethyl-4-hydroxypyrimidine, C6H9N3O, from aqueous solution yielded triclinic crystals of the 1H-keto tautomer, denoted form (I). Though not apparent in the X-ray data, the IR spectrum suggests that small amounts of the 4-hydroxy tautomer are also present in the crystal. Monoclinic crystals of form (II
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Pasca, Roxana-Diana, Atena Moldovan, Ossi Horovitz, and Alexandru Lupan. "On the thermodynamics of triazines. A DFT and topological study." International Journal of Computational Physics Series 1, no. 1 (2018): 12. http://dx.doi.org/10.29167/a1i1p12.

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Tautomerism is the relation between isomeric organic compounds, which readily interconvert, usually by relocation of a proton. It plays an important role in the biological activity of compounds. In the series of tautomeric triazines (monoxime and dioxime derivatives) energy computations have been performed. The results have shown that for the monoxime, the amino keto tautomer is favored by 10.9 kJ/mol vs. the enol form; for the dioxime tautomer, the imino keto form is 17.6 kJ/mol lower in energy in comparison with the most stable amino keto tautomer. Topological aspects have been considered. C
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Oziminski, Wojciech Piotr, and Igor Wiśniewski. "Quantum-chemical study on the relative stability of sildenafil tautomers." Structural Chemistry 32, no. 5 (2021): 1733–43. http://dx.doi.org/10.1007/s11224-021-01818-7.

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AbstractThe tautomeric equilibrium of sildenafil molecule was theoretically studied using B3LYP and M06-2X density functional theory (DFT) methods in connection with aug-cc-pVDZ correlation consistent basis set. Calculations were performed for gas phase and water solution conditions modelled by polarizable continuum model (PCM). Three tautomeric forms are possible. Two keto forms: A — where the tautomeric proton in more distant from carbonyl group and B — where it is closer, and one enol form denoted, C. Both DFT methods qualitatively give similar tautomer stability order: B > A > C. The
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Venkatachalam, T. K., Gregory K. Pierens, and David Reutens. "Synthesis and Characterization of Anils Exhibiting Thermochromism." Australian Journal of Chemistry 63, no. 8 (2010): 1272. http://dx.doi.org/10.1071/ch09579.

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Several Schiff bases containing a hydroxy naphthyl moiety and substituted pyridyl groups were synthesized. The pyridyl substituted Schiff bases were isolated as a single stable tautomer at room temperature. High-resolution proton and carbon NMR spectroscopy showed that these compounds exist as keto tautomers. The Schiff bases showed extraordinary stability and did not convert to the enol tautomer, even at high temperatures. Most of the compounds exhibited thermochromic properties.
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Ruaysap, Makabodee, Stuart R. Kennedy, Collin M. Mayhan, et al. "Novel keto–enol tautomerism in 1,3,5-trihydroxybenzene systems." Chemical Communications 56, no. 85 (2020): 12985–88. http://dx.doi.org/10.1039/d0cc03639k.

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We report a new synthesis of the water-soluble compound 1,3,5-trihydroxy-2,4,6-trimethylsulfonic acid (1), which exists in two tautomeric forms (60 : 40::enol%:keto%), and its lanthanide complexes. Relative tautomer stability is influenced by intramolecular H-bonding and competing implicit solvent effects.
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Dissertations / Theses on the topic "Keto-enol Tautomer"

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Holroyd, Leo. "Mutagenicity of 5-bromouracil : quantum chemical study." Thesis, University of St Andrews, 2015. http://hdl.handle.net/10023/7063.

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This thesis describes a computational investigation of the mutagenicity of 5-bromouracil (BrU). In Chapter 1, three models of spontaneous and BrU-induced base mispairing (rare tautomer, wobble pair, and ion) are reviewed. Chapter 2 presents the computational techniques used: electronic structure methods (Hartree–Fock-based and density functional theory) and molecular dynamics. Chapter 3 presents optimisations of the keto and enol tautomers of BrU and uracil (U) in water clusters. The enol tautomer of BrU is found to be more stable than that of U. Chapter 4 is a molecular dynamics study of the
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Schade, Alexander. "Synthese und Charakterisierung von enolisierbaren Barbituratfarbstoffen als Sensoren für Nukleinbasenderivate." Doctoral thesis, Universitätsbibliothek Chemnitz, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-215808.

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In dieser Arbeit wird die Synthese neuartiger 5-monosubstituierter Barbituratfarbstoffe mit elektronenziehenden Substituenten in 5-Position beschrieben. Durch diese Funktionalisierung entstehen schaltbare Farbstoffe mit einer farblosen Ketoform und einer farbigen Enolform. Die Einflüsse verschieden stark elektronenziehender Substituenten sowie unterschiedlich großer konjugierter π-Systeme auf die Keto-Enol-Tautomerie wurden untersucht. Dies erfolgt einerseits mittels Röntgeneinkristallstrukturanalysen der Festkörper und andererseits mit solvatochromen Untersuchungen in Lösung. Durch die Keto-E
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Book chapters on the topic "Keto-enol Tautomer"

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Ward, Robert S. "Enamines, enol ethers, and enolates." In Bifunctional Compounds. Oxford University Press, 1994. http://dx.doi.org/10.1093/hesc/9780198558088.003.0008.

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This chapter deals with enamines, enol ethers, and enolates. Enamines are nucleophilic reagents that undergo alkylation, acylation, and conjugation addition reactions. The chapter elaborates how enamines afford an indirect route for preparing substituted carbonyl compounds, noting that they are prepared from aldehydes and ketones and their salts are hydrolysed by aqueous acid to regenerate the carbonyl group. It explains that for aldehydes and ketones, the enol tautomer is less stable than the keto form and only very little enol is present. The chapter highlights that the enol tautomer predomi
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2

Jones, John. "Enols and enolates." In Core Carbonyl Chemistry. Oxford University Press, 1997. http://dx.doi.org/10.1093/hesc/9780198559597.003.0007.

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This chapter assesses enols and enolates. An aqueous solution of a simple ketone such as acetone is a surprisingly complex system. In addition to the reversible hydration of the keto form, it is in equilibrium with an enol tautomer and an enolate ion. At equilibrium, the concentrations of enol and enolate are very small in this case. As such, the conjugate base derived from acetone can only exist at trace concentrations in aqueous or alcoholic solution. In principle, all carbonyl compounds can form enols and enolates. The chapter then looks at simple enol and enolate reactions; enols and enola
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Clayden, Jonathan, Nick Greeves, and Stuart Warren. "Electrophilic aromatic substitution." In Organic Chemistry. Oxford University Press, 2012. http://dx.doi.org/10.1093/hesc/9780199270293.003.0021.

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This chapter assesses electrophilic aromatic substitution. Formation of the enol tautomer is catalysed by acid or by base, and because the ketone and enol are in equilibrium, enolization in the presence of D<sub>2</sub>O can lead to replacement of the protons in the α positions of ketones by deuterium atoms. Because the enolization and deuteration process can be repeated, eventually all of the α-protons are replaced by deuterium. The way this ketone is deuterated provides evidence that its enol form exists, even though the keto/enol equilibrium greatly favours the ketone form at equilibrium. T
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G. Denis, Meakins. "Aldehydes and ketones." In Functional Groups. Oxford University Press, 1996. http://dx.doi.org/10.1093/hesc/9780198558675.003.0007.

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This chapter talks about the carbon-oxygen double bond or carbonyl group, which is the most common group in organic chemistry. It examines keto and enol forms from the carbonyl group, the oxidation and reduction of carbonyl compounds, reactions of keto and enol forms and enolate anions, and aldol and related condensations. It also describes a polarization that can be expressed in terms of electronic effects or of resonance in which the outcome is the same. The chapter refers to carbonyl compounds that exhibit tautomerism, which is a tautomeric compound that consists of an equilibrium mixture o
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"20.12 CH-Acidität und Keto-Enol-Tautomerie der 1,3-Diketone." In Organische Chemie, edited by Eberhard Breitmaier and Günther Jung. Georg Thieme Verlag, 2009. http://dx.doi.org/10.1055/b-0034-49572.

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Wirz, Jakob. "Kinetic studies of keto–enol and other tautomeric equilibria by flash photolysis." In Advances in Physical Organic Chemistry. Elsevier, 2010. http://dx.doi.org/10.1016/s0065-3160(08)44006-6.

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