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Journal articles on the topic 'Thiol-Thione Tautomerism'

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Published: 4 September 2021

Last updated: 29 July 2025

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1

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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2

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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3

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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4

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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5

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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6

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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8

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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9

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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10

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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11

Hammud, Hassan H., Moheddine Wehbie, Mohamed M. Abdul-Ghani, Zoltan A. Gal, Malai Haniti Sheikh Abdul Sheikh Abdul Hamid, and Nadeem S. Sheikh. "Synthesis, DFT and X-ray Studies of Trans CuCl2L2 with L Is (E)-(4-chlorophenyl)-N-(3-phenyl-4H-1,2,4-triazol-4-yl)methanimine." Inorganics 11, no. 1 (2022): 18. http://dx.doi.org/10.3390/inorganics11010018.

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A novel approach was carried to prepare trans-CuCl2L2 complex with the ligand L, (E)-(4-chlorophenyl)-N-(3-phenyl-4H-1,2,4-triazol-4-yl)methanimine which was formed in situ during the reaction of CuCl2 with 4-(4-chlorobenzylideneamino)-5-phenyl-2H-1,2,4-triazole-3(4H)-thione. The synthesized compounds were characterized by applying various spectroscopic techniques. The crystal structure of the complex was unambiguously determined using X-ray analysis indicating square planar geometry. Intermolecular H-bonds govern the supramolecular structure of the copper complex. Aromatic rings are stacked i

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12

Hussain, Mazhar, Riffat Jawaria, Zahid Shafiq, Ghulam Abbas, and Muhammad Moazzam Naseer. "Ferrocene-based thiosemicarbazones: Solvent effect on thiol-thione tautomerism and conformational polymorphism." Journal of Organometallic Chemistry 846 (October 2017): 121–28. http://dx.doi.org/10.1016/j.jorganchem.2017.05.005.

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13

Davari, Mehdi D., Homayoon Bahrami, Zahra Zolmajd Haghighi, and Mansour Zahedi. "Quantum chemical investigation of intramolecular thione-thiol tautomerism of 1,2,4-triazole-3-thione and its disubstituted derivatives." Journal of Molecular Modeling 16, no. 5 (2009): 841–55. http://dx.doi.org/10.1007/s00894-009-0585-z.

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14

Boraei, Ahmed T. A., Saied M. Soliman, Matti Haukka, El Sayed H. El Tamany, Abdullah Mohammed Al-Majid, and Assem Barakat. "X-ray Single Crystal Structure, Tautomerism Aspect, DFT, NBO, and Hirshfeld Surface Analysis of a New Schiff Bases Based on 4-Amino-5-Indol-2-yl-1,2,4-Triazole-3-Thione Hybrid." Crystals 11, no. 9 (2021): 1041. http://dx.doi.org/10.3390/cryst11091041.

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Four different new Schiff basses tethered indolyl-triazole-3-thione hybrid were designed and synthesized. X-ray single crystal structure, tautomerism, DFT, NBO and Hirshfeld analysis were explored. X-ray crystallographic investigations with the aid of Hirshfeld calculations were used to analyze the molecular packing of the studied systems. The H···H, H···C, S···H, Br···C, O···H, C···C and N···H interactions are the most important in the molecular packing of 3. In case of 4, the S···H, N···H, S···C and C···C contacts are the most significant. The results obtained from the DFT calculations indic

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15

Koparır, M., A. Çetin, and A. Cansız. "5-Furan-2yl[1,3,4]oxadiazole-2-thiol, 5-Furan-2yl-4H [1,2,4] triazole-3-thiol and Their Thiol-Thione Tautomerism." Molecules 10, no. 2 (2005): 475–80. http://dx.doi.org/10.3390/10020475.

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16

Süleymanoğlu, Nevin, Reşat Ustabaş, Şahin Direkel, Yelda Bingöl Alpaslan, and Yasemin Ünver. "1,2,4-triazole derivative with Schiff base; thiol-thione tautomerism, DFT study and antileishmanial activity." Journal of Molecular Structure 1150 (December 2017): 82–87. http://dx.doi.org/10.1016/j.molstruc.2017.08.075.

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17

Stoyanov, Stefan, Tatyana Stoyanova, and Pericles D. Akrivos. "ChemInform Abstract: Spectral and Theoretical Studies on Thione-Thiol Tautomerism of N-Containing Heterocycles." ChemInform 31, no. 32 (2010): no. http://dx.doi.org/10.1002/chin.200032297.

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18

Karpenko, Yuriy, Lyudmila Omelyanchik, and Tamara Panasenko. "Experimental and Theoretical Spectroscopic Study of Thione-Thiol Tautomerism of New Hybrides 1,3,4-Oxadiazole-2-thion with Acridine-9(10H)-one." Chemistry & Chemical Technology 12, no. 4 (2018): 419–28. http://dx.doi.org/10.23939/chcht12.04.419.

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19

Paronikyan, E. G., Sh Sh Dashyan, and S. S. Mamyan. "Synthesis and Thione–Thiol Tautomerism of 5-Thioxopyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridines." Russian Journal of Organic Chemistry 56, no. 8 (2020): 1359–66. http://dx.doi.org/10.1134/s1070428020080059.

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20

STOYANOV, S., I. PETKOV, L. ANTONOV, T. STOYANOVA, P. KARAGIANNIDIS, and P. ASLANIDIS. "ChemInform Abstract: Thione-Thiol Tautomerism and Stability of 2- and 4-Mercaptopyridines and 2-Mercaptopyrimidines." ChemInform 22, no. 8 (2010): no. http://dx.doi.org/10.1002/chin.199108063.

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21

Contreras, J. Guillermo, and Joel B. Alderete. "Semi-empirical molecular orbital calculations on pyrimidine-2-thiol and pyrimidine-2-thione: prototropic tautomerism." Journal of Molecular Structure: THEOCHEM 231 (June 1991): 257–65. http://dx.doi.org/10.1016/0166-1280(91)85224-u.

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22

El Ashry, El Sayed H., Laila F. Awad, Saied M. Soliman, Mohamed N. Abd Al Moaty, Hazem A. Ghabbour, and Assem Barakat. "Tautomerism aspect of thione-thiol combined with spectral investigation of some 4-amino-5-methyl-1,2,4-triazole-3-thione Schiff's bases." Journal of Molecular Structure 1146 (October 2017): 432–40. http://dx.doi.org/10.1016/j.molstruc.2017.06.002.

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23

Karaburun, Ahmet, Ulviye Acar Çevik, Derya Osmaniye, et al. "Synthesis and Evaluation of New 1,3,4-Thiadiazole Derivatives as Potent Antifungal Agents." Molecules 23, no. 12 (2018): 3129. http://dx.doi.org/10.3390/molecules23123129.

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With the goal of obtaining a novel bioactive compound with significant antifungal activity, a series of 1,3,4-thiadiazole derivatives (3a–3l) were synthesized and characterized. Due to thione-thiol tautomerism in the intermediate compound 2, type of substitution reaction in the final step was determined by two-dimensional (2D) NMR. In vitro antifungal activity of the synthesized compounds was evaluated against eight Candida species. The active compounds 3k and 3l displayed very notable antifungal effects. The probable mechanisms of action of active compounds were investigated using an ergoster

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24

Burcu Arslan, N., Namık Özdemir, Osman Dayan, et al. "Direct and solvent-assisted thione–thiol tautomerism in 5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione: Experimental and molecular modeling study." Chemical Physics 439 (August 2014): 1–11. http://dx.doi.org/10.1016/j.chemphys.2014.05.006.

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25

Sarac, K., C. Orek, and P. Koparir. "Experimental and Theoretical Investigations Regarding the Thione–Thiol Tautomerism in 4-Benzyl-5-(thiophene-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione." Russian Journal of Organic Chemistry 57, no. 1 (2021): 100–107. http://dx.doi.org/10.1134/s1070428021010140.

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26

Jayaram, P. N., Gouriprasanna Roy, and Govindasamy Mugesh. "Effect of thione—thiol tautomerism on the inhibition of lactoperoxidase by anti-thyroid drugs and their analogues." Journal of Chemical Sciences 120, no. 1 (2008): 143–54. http://dx.doi.org/10.1007/s12039-008-0017-0.

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27

Burmistrova, Daria A., Andrey Galustyan, Nadezhda P. Pomortseva, et al. "Synthesis, electrochemical properties, and antioxidant activity of sterically hindered catechols with 1,3,4-oxadiazole, 1,2,4-triazole, thiazole or pyridine fragments." Beilstein Journal of Organic Chemistry 20 (September 19, 2024): 2378–91. http://dx.doi.org/10.3762/bjoc.20.202.

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A series of new RS−, RS−CH2− and R2N−CH2-functionalized сatechols with heterocyclic fragments such as 1,3,4-oxadiazole, 1,2,4-triazole, thiazole, or pyridine were synthesized by the reaction of 3,5-di-tert-butyl-o-benzoquinone or 3,5-di-tert-butyl-6-methoxymethylcatechol with different heterocyclic thiols. The S-functionalized catechols were prepared by the Michael reaction from 3,5-di-tert-butyl-o-benzoquinone and the corresponding thiols. The starting reagents such as substituted 1,3,4-oxadiazole-2-thiols and 4H-triazole-3-thiols are characterized by thiol–thione tautomerism, therefore their

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28

Biagini Cingi, Marina, Francesco Bigoli, Maurizio Lanfranchi, Enrico Leporati, Maria Angela Pellinghelli та Carla Foglia. "4-Amino-3-methyl-1,2,4-Δ2-triazoline-5-thione: an example of thione-thiol tautomerism and stabilization of Cu(I) and Au(I) complexes". Inorganica Chimica Acta 235, № 1-2 (1995): 37–43. http://dx.doi.org/10.1016/0020-1693(95)90043-6.

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29

Bagheri, Setodeh, and Hossein Roohi. "Proton-Transfer Mechanism in 2-Thioxoimidazolidin-4-one: A Competition between Keto/Enol and Thione/Thiol Tautomerism Reactions." Bulletin of the Chemical Society of Japan 82, no. 4 (2009): 446–52. http://dx.doi.org/10.1246/bcsj.82.446.

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30

Soliman, Saied M., Mohamed Hagar, Farahate Ibid, and El Sayed H. El Ashry. "Experimental and theoretical spectroscopic studies, HOMO–LUMO, NBO analyses and thione–thiol tautomerism of a new hybrid of 1,3,4-oxadiazole-thione with quinazolin-4-one." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 145 (June 2015): 270–79. http://dx.doi.org/10.1016/j.saa.2015.01.061.

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31

Il’inykh, E., and I. Ignat'eva. "Synthesis and structure study of 2-alkenylsulfanyl-1-methylimidazoles." Bulletin of the South Ural State University series "Chemistry" 15, no. 3 (2023): 139–47. http://dx.doi.org/10.14529/chem230307.

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Derivatives of 1-methylimidazole-2-thiol (1) bearing substituents of various kinds are prom-ising ligands for modeling various enzymatic systems and structures with pharmacological activity. They are widely used as intermediates in the synthesis of organic compounds possessing biological activity (antitumor, antimicrobial, antidiabetic, antithyroid, antihistamine, antiprotozoal, and antiviral) as well as agrochemicals, dyes, photochemicals, corrosion inhibitors, epoxy hardeners, adhesives, and plastic modifiers. In the present paper we have studied the interaction between 1-methylimidazole-2-t

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32

Özdemir, Namık, and Deniz Türkpençe. "Theoretical investigation of thione-thiol tautomerism, intermolecular double proton transfer reaction and hydrogen bonding interactions in 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione." Computational and Theoretical Chemistry 1025 (December 2013): 35–45. http://dx.doi.org/10.1016/j.comptc.2013.10.001.

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33

Aouad, Mohamed Reda, Mouslim Messali, Nadjet Rezki, et al. "Hydrophobic pocket docking, double-proton prototropic tautomerism in contradiction to single-proton transfer in thione ⇔thiol Schiff base with triazole-thione moiety: Green synthesis, XRD and DFT-analysis." Journal of Molecular Structure 1180 (March 2019): 455–61. http://dx.doi.org/10.1016/j.molstruc.2018.12.010.

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34

Cingi, Marina Biagini, Francesco Bigoli, Maurizio Lanfranchi, Enrico Leporati, Maria Angela Pellinghelli та Carla Foglia. "Erratum to “4-amino-3-methyl-1,2,4-δ2-triazoline-5-thione: an example of thione-thiol tautomerism and stabilization of Cu(I) and Au(I) complexes” [Inorganica Chimica Acta, 235 (1995) 37–43]". Inorganica Chimica Acta 247, № 2 (1996): 273. http://dx.doi.org/10.1016/0020-1693(96)05141-9.

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35

Aouad, Mohamed Reda, Mouslim Messali, Nadjet Rezki, Nabil Al-Zaqri, and Ismail Warad. "Single proton intramigration in novel 4-phenyl-3-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-1H-1,2,4-triazole-5(4H)-thione: XRD-crystal interactions, physicochemical, thermal, Hirshfeld surface, DFT realization of thiol/thione tautomerism." Journal of Molecular Liquids 264 (August 2018): 621–30. http://dx.doi.org/10.1016/j.molliq.2018.05.085.

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36

Al-Riyahee, Ali A. A. "First Row Transition Metal Complexes Derived from N, Nʹ-Substituted Thiourea: Synthesis, Geometrical Structures and Cyclic Voltammetry Probe: A Review". BASRA JOURNAL OF SCIENCE 39, № 1 (2021): 96–118. http://dx.doi.org/10.29072/basjs.202117.

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Thioureas or thiourea derivatives as organosulfur compounds are one of the most widely used ligands in different applications as we are going to discuss it extensively such as in coordination chemistry by involving them to rich sources of N, O and S atoms coordinating through S atom, S and O atoms in benzoyl derivatives or S, O and N atoms in pyridyl hetrocylic benzoyl derivatives. These hard and soft donor sites facilitate the bonding between thiourea free ligand and metal ion through one or more to make ligands behave as mono, bi or multidentate ligands to form huge and stable series of the

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37

Escobar-Valderrama, J. L., J. H. García-Tapia, J. Ramírez-Ortíz, M. J. Rosales, R. A. Toscano, and J. Valdés-Martínez. "Crystal, molecular and electronic structure of 1-H-3-methyl-4-amine-5-thione-1,2,4-triazol." Canadian Journal of Chemistry 67, no. 2 (1989): 198–201. http://dx.doi.org/10.1139/v89-033.

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The crystal and molecular structure of the title compound has been determined from three-dimensional X-ray intensity data. The crystals are orthorhombic with space group Pbcm, a = 8.877(4), b = 9.813(2), c = 6.545(2) Å, Z = 4. The structure has been refined to R = 0.029 and Rw = 0.035. The molecules are present in the thione form as planar molecules with only intermolecular interactions. Bond lengths and angles suggest that the electron density is more localized in the N—N—C—S ring fragment. Theoretical calculations (MNDO method) were also carried out on the compound both in the thione and its

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38

Wazeer, Mohamed I. M., Anvarhusein A. Isab, and Ali El-Rayyes. "Solid state NMR study of 1,3imidazolidine-2-thione, 1,3-imidazolidine-2-selenone and some of their N-substituted derivatives." Spectroscopy 18, no. 1 (2004): 113–19. http://dx.doi.org/10.1155/2004/309130.

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Solid‒state NMR spectra were recorded for 1,3-imidazolidine-2-thione, 1,3-imidazolidine-2-selenone and some of their N-substituted derivatives. Spinning side-bands of thione and selenone carbons were analysed to yield chemical shift anisotropies for these carbons. The NMR spectrum of imidazolidine-2-thione (Imt) showed some evidence for the presence of thiol tautomer. Molecular computations were carried out for Imt and its N-methyl derivative to yield relative energies of various tautomers.

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39

R.N., PANDEY, KUMAR ARUN, S. P. SINGH R., N. SAHAY A., and KANT KUMAR SHASHI. "Some Low-valent Organometallic Complexes of Palladium(o), Platinum(o) and Rhodium(I)." Journal of Indian Chemical Society Vol. 69, Dec 1992 (1992): 804–6. https://doi.org/10.5281/zenodo.6017809.

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P. G. Centre of Chemistry (M. U.), College of Commerce, Patna-800 020 <em>Manuscript received 19 January 1992, revised 6 July 1992, accepted 25 August 1992</em> Some low-valent organometallic complexes of Pd<sup>0</sup>, Pt<sup>0</sup> and Rh<sup>I</sup> have been prepared and their tentative structure are assigned using various physicochemical data All Pd<sup>O</sup> and Pt<sup>O</sup> compounds are tetrahedral but compounds of Int have square planar configuration. Oxidation state of metals in these compounds are determined iodometrically. The ligand 3-(4 pyridyl) 4-phenyl

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40

Abd El-Sattar, Nour E. A., Eman H. K. Badawy, and M. S. A. Abdel-Mottaleb. "Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors." Journal of Chemistry 2018 (November 13, 2018): 1–11. http://dx.doi.org/10.1155/2018/8795061.

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A series of novel pyrimidine (2, 3), pyrazole (4, 5), and pyridine (6) derivatives were synthesized using a chalcone-bearing thiophene nucleus (1). The target compounds were synthesized by reaction of compound (1) with urea, thiourea, malononitrile, hydrazine hydrate, and 2,4-dinitrophenyl hydrazine, respectively. Molecular electronic structures have been modeled within density functional theory framework (DFT). Reactivity indices and electrostatic surface potential maps (ESP maps) allow us to establish trends that enable making predictions about chemical characteristics of the newly synthesiz

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41

B., N. PANDBY, N. SHARMA R., M. ROY CHOUDHARY L., and PRAMILA SHARMA (Mrs.). "Studies on Complexes of Vanadium (IV ), Zirconium(IV), Vanadium(v), Niobium(v), Tantalum(v), Molybdenum(VI) and Tungsten(VI) with 2-Mercapto-3-substitutedquinazolin-4-one." Journal of Indian Chemical Society Vol. 69, Nov 1992 (1992): 719–22. https://doi.org/10.5281/zenodo.6041866.

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P. G. Centre of Chemistry. College of Commerce (M.U.), Patna-800 020 <em>Manuscript received 29 January 1992, revised 6 July 7992, accepted 6 August 1992</em> 2-Mercapto-3-phenyl-quinazoline-4-one (TQPH) and 2-mercaptoquinazoline-4-one (TQH) interact through the thione tautomeric form with VO\(_2^1\), VO<sup>II</sup>, Zr<sup>Iv</sup>, Nb<sup>v</sup> and Ta<sup>v</sup> species but interact with thiol form incase of MoO\(_2^{II}\) and WO\(_2^{II}\) resulting deprotonation of thiol hydrogen atom. Infrared spectra suggest the presence of <em>cis-MoO<sub>2</sub> cis-WO<sub>2</sub>, <

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Aveline, Béatrice M., and Robert W. Redmond. "Selective Photoexcitation of the Thione and Thiol Forms ofN-Hydroxypyridine-4(1H)-Thione: A Tautomeric Heteroaromatic System." Journal of the American Chemical Society 121, no. 43 (1999): 9977–85. http://dx.doi.org/10.1021/ja991951j.

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Álvarez, L., F. Brovelli, R. Baggio, et al. "THIONE-THIOL TAUTOMERIC EQUILIBRIUM IN A DIHYDROPYRIMIDINE-THIONE: X RAY DIFFRACTION HELPED BY NMR, FTIR AND THEORETICAL CALCULATIONS." Journal of the Chilean Chemical Society 67, no. 4 (2022): 5702–7. http://dx.doi.org/10.4067/s0717-97072022000405702.

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Mroczek, Tomasz, Tomasz Plech, and Monika Wujec. "Novel Concept of Discrimination of 1,2,4-Triazole-3-thione and 3-Thiol Tautomers." Journal of Chromatographic Science 55, no. 2 (2016): 117–29. http://dx.doi.org/10.1093/chromsci/bmw151.

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Bédé, Lucie A., Mawa Koné, Guy R. M. Koné, Simplice C. S. Ouattara, Lamoussa Ouattara, and El Hadji S. Bamba. "Tautomeric Equilibrium Modeling: Stability and Reactivity of Benzothiazole and Derivatives." International Journal of Chemistry 11, no. 1 (2019): 84. http://dx.doi.org/10.5539/ijc.v11n1p84.

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Benzothiazoles are organic compounds with multiple biological activities. Due to their biological interests, these are synthesized on a large scale at the industrial level and used in various fields. Their release into waters causes environmental problems which leads to public health problems. Finding solution which can help for their degradation become necessary.   That is the reason why a theoretical study of the reactivity of five benzothiazole derivatives has been initiated in order to understand some aspect of their biodegradation.   The calculations were carried o

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Ngô Thị Châu. "Preparation of benzofuran-2-carbohydrazide and its utilization for benzofuran-bearing 1,2,4-triazole and 1,3,4-oxadiazole synthesis." Journal of Science and Technology 6, no. 1 (2024): 8. http://dx.doi.org/10.55401/51907v37.

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Benzofuran, triazole and oxadiazole spontaneously occur in natural compounds with highly desired bioactivities, such as antibacterial, antifungal, antiviral and anticancer. These cyclic scaffolds happen in a variety of commercial medicines as well as developed drugs in late-stage clinical trials (eg. amiodarone, ramelteon, zibotentan, and ataluren). Benzofuran-bearing triazole and oxadiazole can be synthesized by click reaction, requiring an alkynyl group. The formation of the alkynyl group can be achieved by treating the precursor with sodium azide, a poisonous chemical that needs safe condit

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Ngo, Chau Thi. "Preparation of benzofuran-2-carbohydrazide and its utilization for benzofuran-bearing 1,2,4-triazole and 1,3,4-oxadiazole synthesis." Journal of Science and Technology 6, no. 1 (2023): 8. http://dx.doi.org/10.55401/jst.v6i1.1672.

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Benzofuran, triazole and oxadiazole spontaneously occur in natural compounds with highly desired bioactivities, such as antibacterial, antifungal, antiviral and anticancer. These cyclic scaffolds happen in a variety of commercial medicines as well as developed drugs in late-stage clinical trials (eg. amiodarone, ramelteon, zibotentan, and ataluren). Benzofuran-bearing triazole and oxadiazole can be synthesized by click reaction, requiring an alkynyl group. The formation of the alkynyl group can be achieved by treating the precursor with sodium azide, a poisonous chemical that needs safe condit

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Animesh, Chakravorty. "Sulfur ligand chemistry of mercury and gold : contributions of P. C. Rây and related later developments." Journal of Indian Chemical Society Vol. 91, Nov 2014 (2014): 2001–7. https://doi.org/10.5281/zenodo.5734229.

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Department of Inorganic Chemistry, Indian Association for the Cultivation of Science, Kolkata-700 032, India <em>E-mail</em> : icac@iacs.res.in <em>Manuscript received 18 September 2014, accepted 22 September 2014</em> The main contributions of Rây in the title area are presented and critically examined in the light of later developments. For mercury the cases examined include RSHg(NO<sub>2</sub> ), [R<sub>3</sub> S][HgI<sub>3</sub> ] and HgCl<sub>2</sub> (tu) (tu = thiourea). The RSHg(NO<sub>2</sub> ) complex is probably a Hg-S-Hg bridged polymer incorporating nitrite ‘OO’ c

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Coyanis, E. M., C. O. Della Védova, A. Haas, and M. Winter. "Preparation, characterization and thiol–thione tautomeric studies of 2-thiono-4-methyl-5-(2,2,2-trifluoro-1-trifluoromethylethyl)-1,3-thiazoline." Journal of Fluorine Chemistry 117, no. 2 (2002): 185–92. http://dx.doi.org/10.1016/s0022-1139(02)00186-0.

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Puliga, Federico, Veronica Zuffi, Alessandra Zambonelli, Pavol Miškovský, Ornella Francioso, and Santiago Sanchez-Cortes. "Analysis of Ergothioneine Using Surface-Enhanced Raman Scattering: Detection in Mushrooms." Chemosensors 13, no. 6 (2025): 213. https://doi.org/10.3390/chemosensors13060213.

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Surface-enhanced Raman scattering (SERS) spectroscopy is a straightforward analytical technique capable of providing detailed information about metabolites in biological samples. The objective of this study was to perform a SERS analysis of ergothioneine (EGT), an amino acid synthesized by microbes and fungi, across a range of pH values (acidic to alkaline) and concentrations (2 × 10−5 M to 2 × 10−7 M), to understand the dynamic interactions between EGT and silver (Ag) nanoparticles. Furthermore, SERS was applied in situ on mushroom fruiting bodies to detect the presence of EGT. The SERS spect

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