Relevant bibliographies by topics / Thiol-Thione Tautomerism

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Academic literature on the topic 'Thiol-Thione Tautomerism'

Author: Grafiati
Published: 4 September 2021
Last updated: 29 July 2025

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Journal articles on the topic "Thiol-Thione Tautomerism"

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Stoyanov, Stefan, Ivan Petkov, Liudmil Antonov, Tatyana Stoyanova, Petros Karagiannidis, and Paraskevas Aslanidis. "Thione–thiol tautomerism and stability of 2- and 4-mercaptopyridines and 2-mercaptopyrimidines." Canadian Journal of Chemistry 68, no. 9 (1990): 1482–89. http://dx.doi.org/10.1139/v90-227.

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The possible thione–thiol tautomerism of 2- and 4-mercaptopyridines, 2-mercaptopyrimidine, and 4,6-dimethyl-2-mercaptopyrimidine in solution is studied by means of absorption (UV–VIS) spectroscopy. In accordance with earlier observations, polar solvents and self-association shift the apparent tautomeric equilibrium significantly towards the thione form. In dilute solutions of nonpolar solvents the thiol form predominates. On standing, significant changes are observed in the absorption spectra of these tautomeric compounds in ethanol, dioxane, and water. The time course of the tautomerization,
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Ghogomu, Julius Numbonui, and Nyiang Kennet Nkungli. "A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents." Advances in Chemistry 2016 (November 21, 2016): 1–15. http://dx.doi.org/10.1155/2016/9683630.

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Recent studies have shown that 4-methoxyacetophenone thiosemicarbazone (MAPTSC) and its complexes with some transition metal chlorides are potent antimicrobial agents. To deepen the understanding of their structure-activity relationships necessary for rational drug design, their structural and spectral properties, along with thione-thiol tautomerism of MAPTSC, have been studied herein using the density functional theory (DFT). From our results, the thione tautomer of MAPTSC is more stable than the thiol counterpart in ethanolic solution, and thione-to-thiol tautomerization is highly precluded
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Veverka, Miroslav, and Miroslav Marchalín. "Addition-cyclization reactions of ethyl isothiocyanatoacetate with carboxylic acid hydrazides." Collection of Czechoslovak Chemical Communications 52, no. 1 (1987): 113–19. http://dx.doi.org/10.1135/cccc19870113.

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Ethyl (3-substituted 5-thioxo-1,2,4-triazolin-4-yl)acetates were prepared by addition-cyclization reaction of ethyl isothiocyanatoacetate with carboxylic acid hydrazides in the presence of sodium ethoxide. Thermal cyclization of the adduct in dimethylformamide afforded 1-acetamido-2-thiohydantoin. The effect of substituents on the cyclization course and the thione-thiol tautomerism are discussed.
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Smirnova, O. V., A. G. Grebenyuk, G. I. Nazarchuk, and Yu L. Zub. "Thione-thiol tautomerism of thiourea ligands on silica surface." Himia, Fizika ta Tehnologia Poverhni 6, no. 2 (2015): 224–33. http://dx.doi.org/10.15407/hftp06.02.224.

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Fu, Aiping, Hongliang Li, and Dongmei Du. "Thiol-thione tautomerism in 2-pyridinethione: Effect of hydration." Journal of Molecular Structure: THEOCHEM 767, no. 1-3 (2006): 51–60. http://dx.doi.org/10.1016/j.theochem.2006.04.025.

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Bihdan, O. A., and N. A. Alk Khalaf. "DFT-analysis of protolytic equivalents of 5-(aryl)-4-(methyl,amino)-1,2,4-triazole-3(2H)-thione." Current issues in pharmacy and medicine: science and practice 15, no. 2 (2022): 133–39. http://dx.doi.org/10.14739/2409-2932.2022.2.254474.

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The use of modern computer methods in aspects of quantum chemistry and systematic analysis of their results give an idea of the reactivity of organic compounds, as well as to understand the essence of known experimental data, correct predictions, and quantitative estimates. Undoubtedly, theoretical calculations are useful in solving such an urgent problem of modern chemistry as prototropic equilibria and properties of substances in the gas phase, solutions, and solid-state. The aim of the work – until recently assigned to a theoretical vivification in the infusion of solvents on tautomeric equ
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7

Esmaiel, Muhammad H., Hany A. Basuony, Mohamed K. Al-Nawasany, et al. "Thiadiazole-2-Thiol-5-Thione and 2,5-Dimercapto-1,3,4-Thiadiazol Tautomerism, Conformational Stability, Vibrational Assignments, Inhibitor Efficiency and Quantum Chemical Calculations." Zeitschrift für Physikalische Chemie 234, no. 3 (2020): 415–40. http://dx.doi.org/10.1515/zpch-2018-1346.

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AbstractRaman (3700–100 cm−1) and infrared (4000–400 cm−1) spectra of 2,5-Dimercapto-1,3,4-thiadiazol (DMTD) were recorded in the solid phase. Six structures (1–6) were initially proposed for DMTD as a result of thiol-thione tautomerism and internal rotation(s) of thiol group(s) around the C–S bond. Quantum chemical calculations were carried out for an isolated molecule (1–6) using density functional theory (B3LYP) and ab initio MP2(full) methods utilizing 6-31G(d) and 6-311++G(d,p) basis sets which favor thiol-thione tautomerism (structure 4). Relaxed potential energy surface scans of structu
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Kapsomenos, George S., та Pericles D. Akrivos. "Computational study of heterocyclic thione ligands. Part I. Five-membered heteroatomic thiones possessing an α-nitrogen heteroatom". Canadian Journal of Chemistry 66, № 11 (1988): 2835–38. http://dx.doi.org/10.1139/v88-439.

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A SCF-MNDO study is made of the equilibrium between the "thiol" and "thione" tautomers of four species possessing a five-membered heterocyclic ring, where nitrogen and oxygen or sulfur are the α-heteroatoms. Based on the computationally derived Δ(ΔHf) values for each pair of forms, evidence is presented for the possibility of co-occurrence of the two forms in solution. The tautomerism is particularly interesting in this class of compounds, since it offers the possibility for a sulfur, nitrogen, or sulfur and nitrogen coordination. The nucleophilicity of each specific site in both forms is disc
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Delaere, David, Greet Raspoet, and Minh Tho Nguyen. "Thiol−Thione Tautomerism in Thioformic Acid: Importance of Specific Solvent Interactions." Journal of Physical Chemistry A 103, no. 1 (1999): 171–77. http://dx.doi.org/10.1021/jp983298c.

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Balti, Monaem, Bernadette Norberg, Mohamed Lotfi Efrit, Steve Lanners, and Johan Wouters. "Conformation and tautomerism of methoxy-substituted 4-phenyl-4-thiazoline-2-thiones: a combined crystallographic andab initioinvestigation." Acta Crystallographica Section C Structural Chemistry 72, no. 5 (2016): 421–25. http://dx.doi.org/10.1107/s2053229616006069.

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4-Phenyl-4-thiazoline-2-thiol is an active pharmaceutical compound, one of whose activities is as a human indolenamine dioxygenase inhibitor. It has been shown recently that in both the solid state and the gas phase, the thiazolinethione tautomer should be preferred. As part of both research on this lead compound and a medicinal chemistry program, a series of substituted arylthiazolinethiones have been synthesized. The molecular conformations and tautomerism of 4-(2-methoxyphenyl)-4-thiazoline-2-thione and 4-(4-methoxyphenyl)-4-thiazoline-2-thione, both C10H9NOS2, are reported and compared wit
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Dissertations / Theses on the topic "Thiol-Thione Tautomerism"

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Brás, Elisa Cristina Marçalo. "On the Tautomerism of 2-Mercaptoimidazoles and 2-Mercaptobenzimidazoles: A Low Temperature Matrix Isolation and Solid State Study." Master's thesis, 2017. http://hdl.handle.net/10316/83322.

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Dissertação de Mestrado em Química apresentada à Faculdade de Ciências e Tecnologia<br>Apesar da sua relevância em vários processos químicos, o tautomerismo tiona-tiol não tem sido alvo de muitas investigações. O trabalho apresentado nesta tese centra-se no do tautomerismo nas moléculas 2-mercaptoimidazol, 2-mercaptobenzimidazol e dos seus derivados de metil (1-metil-2-mercaptoimidazol e 1-metil-2-mercaptobenzimidazol). O tautomerismo fotoinduzido foi investigado através da técnica de espectroscopia de infravermelho com isolamento em matrizes criogénicas e métodos computacionais. Antes da irra
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Conference papers on the topic "Thiol-Thione Tautomerism"

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Guliyeva, Lala, Muhammed Trawally, Kübra Demir-Yazıcı, Kerem Kaya, Atilla Akdemir, and Özlen Güzel-Akdemir. "Thione or Thiol: Sructural Confirmation of (E)-2-(1-(4-cyanophenyl)ethylidene)-N-(2-fluoro-4-sulfamoylphenyl)hydrazine-1-Carbothioamide and Carbonic Anhydrase Inhibition Studies." In 8th International Students Science Congress. ULUSLARARASI ÖĞRENCİ DERNEKLERİ FEDERASYONU (UDEF), 2024. https://doi.org/10.52460/issc.2024.060.

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Thiosemicarbazones are Schiff bases formed by condensing an aldehyde or ketone with thiosemicarbazide derivatives. TSCs exhibit various biological activities and act as precursors for key scaffolds, with keto-enol tautomerism commonly resulting in thione or thiol forms. This study focuses on synthesizing and confirming the structure of compound 1, (E)-2-(1-(4-cyanophenyl)ethylidene)-N-(2-fluoro-4-sulfamoylphenyl)hydrazine-1-carbothioamide, through a condensation reaction in methanol. Both theoretical and experimental IR and X-ray studies confirm the presence of the thione form and E isomerism.
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