Relevant bibliographies by topics / Tautomeric mixture

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Academic literature on the topic 'Tautomeric mixture'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Tautomeric mixture"

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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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2

Zaharieva, Lidia, Vera Deneva, Fadhil S. Kamounah, et al. "Tautomerism and switching in 7-hydroxy-8-(azophenyl)quinoline and similar compounds." Beilstein Journal of Organic Chemistry 21 (July 10, 2025): 1404–21. https://doi.org/10.3762/bjoc.21.105.

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Tautomerism in two new azo dyes, based on 7-hydroxyquinoline, has been considered from the viewpoint of the proton crane concept. Although 8-(phenyldiazenyl)quinolin-7-ol exists in solution as a mixture of azo and two hydrazone tautomers, as shown by the experimental and theoretical results, upon irradiation switching, based on long-range proton transfer, occurs in a limited extent. 8-(4-Hydroxy-1,2,3,5-tetrafluorophenyldiazenyl)quinolin-7-ol exists as a single enol (azo) tautomer and the reduced basicity of the azo group nitrogen atoms does not allow shift of the tautomeric state neither upon
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3

Rybczyński, Patryk, Anna Kaczmarek-Kędziera, Alex Iglesias-Reguant, Damian Plażuk, and Borys Ośmiałowski. "Tautomeric Equilibrium in 1-Benzamidoisoquinoline Derivatives." Molecules 28, no. 3 (2023): 1101. http://dx.doi.org/10.3390/molecules28031101.

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In this study, the tautomeric equilibrium of a sequence of 1-benzamidoisoquinoline derivatives was investigated with the tools of NMR spectroscopy and computational chemistry. The equilibrium between different tautomers in these systems could be controlled via the substitution effect, and the relative content of the amide form varied from 74% for the strong electron-donating NMe2 substituent to 38% for the strong electron-accepting NO2 group in the phenyl ring. In contrast to the previously investigated 2-phenacylquinoline derivatives, the most stable and thus most abundant tautomer in the 1-b
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Raczyńska, Ewa D., Katarzyna Zientara, Tomasz M. Stępniewski та Katarzyna Kolczyńska. "Stability, polarity, intramolecular interactions and π-electron delocalization for all eighteen tautomers rotamers of uracil. DFT studies in the gas phase". Collection of Czechoslovak Chemical Communications 74, № 1 (2009): 57–72. http://dx.doi.org/10.1135/cccc2008149.

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Complete tautomeric equilibria were investigated for uracil at the DFT(B3LYP)/6-311+G(d,p) level to establish the stability order of all possible 18 tautomers-rotamers in the gas phase and to characterize their internal effects, polarity and aromatic character. Although the di-NH form strongly predominates (100%) in the mixture, the NH–OH, di-OH and CH–NH forms can be also considered. The favored tautomer is moderately stabilized by intramolecular interactions (attractions of the NH and C=O groups); it is also moderately polar and moderately delocalized. Stability of the functional groups (bot
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5

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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Moskaeva, Elena, Ahina Mosharenkova, Sergey Shekhovtsov, and Nikolay Mchedlov-Petrossyan. "PROTOLYTIC EQUILIBRIUM OF TETRA- AND PENTANITROFLUORESCEINS IN A BINARY SOLVENT ACETONITRILE – DIMETHYL SULFOXIDE (MASS RATIO 96 : 4)." Ukrainian Chemistry Journal 87, no. 5 (2021): 25–37. http://dx.doi.org/10.33609/2708-129x.87.05.2021.25-37.

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In this paper, the acid-base and tautomeric equilibria of four nitrofluorescein dyes, 2,4,5,7-tetranitrofluorescein, 2,4,5,7,4’-pentanitrofluorescein, 2,4,5,7,5’-pentanitrofluorescein, and 2,4,5,7-tetranitrofluorescein methyl ester, were studied. As reaction media, a binary solvent acetonitrile – dimethyl sulfoxide (96 : 4 by mass) was used. The acidity scale in this solvent was established previously. The indices of the dissociation constants of the dyes were determined using the spectrophotometric method.
 Interpreting the values ​​requires an understanding of the state of tautomeric eq
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7

Mirkovic, Jelena, Gordana Uscumlic, Aleksandar Marinkovic, and Dusan Mijin. "Azo-hydrazone tautomerism of aryl azo pyridone dyes." Chemical Industry 67, no. 1 (2013): 1–15. http://dx.doi.org/10.2298/hemind120309053m.

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In the last three or four decades disperse dyes derived from pyridones (in particular azo pyridone dyes) have gained in importance, and are widely used in various fields. These compounds have excellent coloration properties, and are suitable for the dyeing of polyester fabrics. Basic features of these dyes are simplicity of their synthesis by diazotation and azo coupling. They generally have high molar extinction coefficient with medium to high light and wet fastness. The absorption maxima of these dyes show their visible absorption wavelength ranging from yellow to orange, which can be attrib
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8

Raczyńska, E. D., M. Makowski, M. Szeląg, B. Kamińska, and K. Zientara. "Importance of CH tautomers in the tautomeric mixture of uric acid." Journal of Molecular Structure: THEOCHEM 947, no. 1-3 (2010): 83–91. http://dx.doi.org/10.1016/j.theochem.2010.01.045.

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9

Belova, L. O., N. A. Golub, M. V. Pletneva, N. I. Kirilina, and A. D. Kirilin. "Behavior of morpholine and its trimethylsilyl derivative in reactions with trimethylsilyl isocyanate." Fine Chemical Technologies 17, no. 5 (2022): 377–83. http://dx.doi.org/10.32362/2410-6593-2022-17-5-377-383.

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Objectives. To study the patterns of behavior of morpholine and its trimethylsilyl derivative in reactions with trimethylsilyl isocyanate.Methods. The study employed infrared and nuclear magnetic resonance spectroscopy, as well as elemental analysis.Results. The formation of mixtures of tautomeric forms of silicon-containing urea—N-(trimethylsilyl) morpholine-4-carboxamide and trimethylsilylmorpholine-4-carboximidoate—was established.Conclusions. It is shown that the composition and structure of the resulting products are determined both by the presence of a morpholine substituent at the nitro
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Wu, R. R., Bo Yang, C. E. Frieler, G. Berden, J. Oomens, and M. T. Rodgers. "Diverse mixtures of 2,4-dihydroxy tautomers and O4 protonated conformers of uridine and 2′-deoxyuridine coexist in the gas phase." Physical Chemistry Chemical Physics 17, no. 39 (2015): 25978–88. http://dx.doi.org/10.1039/c5cp02227d.

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IRMPD spectroscopy and theoretical studies reveal that a diverse mixture of minor 2,4-dihydroxy and O4 protonated tautomeric conformations of the protonated forms of uridine and 2′-deoxyuridine are populated by ESI.
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Book chapters on the topic "Tautomeric mixture"

1

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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2

Davies, David T. "Isoxazoles, pyrazoles, and isothiazoles." In Aromatic Heterocyclic Chemistry. Oxford University Press, 1992. http://dx.doi.org/10.1093/hesc/9780198556602.003.0004.

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This chapter investigates isoxazoles, pyrazoles, and isothiazoles. Isoxazole, pyrazole, and isothiazole are the parent structures of the 1,2-azole family of heterocycles, having a nitrogen atom plus one other heteroatom in a 1,2-relationship in a five-membered ring. The aromatic sextet is completed by delocalization of the lone pair from the second heteroatom. Consequently, as in pyridine, the nitrogen atoms of the 1,2-azoles have a lone pair available for protonation. However, the 1,2-azoles are significantly less basic than the 1,3-azoles because of the electron-withdrawing effect of the adj
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