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Journal articles on the topic 'Conformational and Tautomeric Isomerism'

Author: Grafiati

Published: 5 September 2021

Last updated: 29 July 2025

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1

Raczyńska, Ewa Daniela. "On Some Origins of Tautomeric Preferences in Neutral Creatinine in Vacuo: Search for Analogies and Differences in Cyclic Azoles and Azines." Symmetry 16, no. 1 (2024): 98. http://dx.doi.org/10.3390/sym16010098.

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In order to look for the origins of tautomeric preferences in neutral creatinine in vacuo, we examined prototropic conversions for model azoles, namely mono-hydroxy and mono-amino imidazoles, and also for their selected 1-methyl derivatives. All possible isomeric forms of creatinine and model compounds, resulting from intramolecular proton transfer (prototropy), conformational isomerism about –OH, and configurational isomerism about =NH, were studied in the gas phase (model of non-polar environment) by means of quantum-chemical methods. Because the bond-length alternation is a consequence of t

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2

Fain, V. Ya, B. E. Zaitsev, and M. A. Ryabov. "Tautomeric and conformational isomerism of natural hydroxyanthraquinones." Chemistry of Natural Compounds 42, no. 3 (2006): 269–76. http://dx.doi.org/10.1007/s10600-006-0097-3.

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3

Ershov, A. Yu, and N. V. Koshmina. "Tautomeric and Conformational Isomerism of Mercaptoacetylhydrazones of Methyl Alkyl Ketones." Chemistry of Heterocyclic Compounds 40, no. 7 (2004): 926–30. http://dx.doi.org/10.1023/b:cohc.0000044577.12949.9a.

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4

Ershov, A. Yu, I. V. Lagoda, S. I. Yakimovich, et al. "Tautomerism and conformational isomerism of mercaptoacetylhydrazones of aliphatic and aromatic aldehydes." Russian Journal of Organic Chemistry 45, no. 5 (2009): 660–66. http://dx.doi.org/10.1134/s1070428009050030.

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5

Freitas, Vera, and Maria Ribeiro da Silva. "Influence of Hydroxyl Functional Group on the Structure and Stability of Xanthone: A Computational Approach." Molecules 23, no. 11 (2018): 2962. http://dx.doi.org/10.3390/molecules23112962.

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The present work addresses computational research focused on the energetic and structural properties of four isomers monohydroxyxanthone, using the G3(MP2)//B3LYP method, in order to evaluate the influence of the hydroxyl (—OH moiety) functional group on the xanthone molecule. The combination of these computational results with previous experimental data of these compounds enabled the determination of their enthalpies, entropies and Gibbs energies of formation, in the gaseous phase, and consequently to infer about the relative thermodynamic stability of the four isomers. Other issues were also

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6

Garro, J. C., G. D. Manzanares, G. N. Zamarbide, C. A. Ponce, M. R. Estrada, and E. A. Jáuregui. "Geometrical isomerism, tautomerism and conformational charges of 2-propenal-3-amine in its neutral and protonated forms." Journal of Molecular Structure: THEOCHEM 545, no. 1-3 (2001): 17–27. http://dx.doi.org/10.1016/s0166-1280(01)00348-7.

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7

Dhahri, Manel, Firdos Alam Khan, Abdul-Hamid Emwas, et al. "Synthesis, DFT Molecular Geometry and Anticancer Activity of Symmetrical 2,2′-(2-Oxo-1H-benzo[d]imidazole-1,3(2H)-diyl) Diacetate and Its Arylideneacetohydrazide Derivatives." Materials 15, no. 7 (2022): 2544. http://dx.doi.org/10.3390/ma15072544.

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To identify new candidate anticancer compounds, we here report the synthesis of benzimidazole derivatives: diethyl 2,2′-(2-oxo-1H-benzo[d]imidazole-1,3(2H)-diyl) diacetate and its arylideneacetohydrazide derivatives, using ultrasonic irradiation and conventional heating. The compounds were confirmed by Nuclear magnetic resonance (NMR) (JEOL, Tokyo, Japan) and Fourier transform infrared spectroscopy (FTIR) spectroscopy (Thermoscientific, Waltham, MA, USA). The molecular structure and electronic properties of the studied compounds were predicted for the acetohydrazide hydrazones. These compounds

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8

Wael, A. Zordok. "The effect of 6-substituent on isomerization of tetrazolo[1,5-α]pyridines and conformational analysis of 2-azidopyridines : A DFT study". Journal of Indian Chemical Society Vol. 90, Feb 2013 (2013): 197–209. https://doi.org/10.5281/zenodo.5767626.

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Chemistry Department, University College of Quanfudha, Umm Al-Qura University, Kingdom of Saudi Arabia Chemistry Department, Faculty of Science, Zagazig University, Zagazig, Egypt <em>E-mail</em> : waelzordok@yahoo.com Fax : 20-106256488 <em>Manuscript received online 28 March 2012, revised 15 April 2012, accepted 24 April 2012</em> The phenomenon of ring-chain isomerism and conformation are important aspects of chemistry. The effect of substituents CH<sub>3</sub>, OH, CI, OH, CN and NO<sub>2</sub> at the 6-position of tetrazolo[1,5-α]pyridines, on the ring opening of tetrazole to<em> ci

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9

Raczyńska, Ewa D., and Christian Laurence. "Application of infrared spectrometry to the study of tautomerism and conformational and configurational isomerism in medical and biochemical agents: N,N′-disubstituted amidines." Analyst 117, no. 3 (1992): 375–78. http://dx.doi.org/10.1039/an9921700375.

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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

Horbenko, Artur, and Olena Trunova. "QUANTUM-CHEMICAL CALCULATIONS OF CURCUMIN AND SOME METAL COMPLEXES BASED ON IT." Ukrainian Chemistry Journal 91, no. 1 (2025): 18–36. https://doi.org/10.33609/2708-129x.91.1.2025.18-36.

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Using the semi-empirical PM7 method in combination with the SPARKLE model, the structure of isomeric forms and the energetics of conformational and tautomeric transformations of the curcumin molecule were calculated, the geometry of the ligandand transition metal complexes (Zn(II), Dy(III), Ag(I)) based on it were optimized: ZnCur2∙2H2O, ZnCur2∙Phen, DyСur3∙3H2O, AgZnСur3∙H2O∙AcOH. The energetic characteristics of the compounds were calculated, described and analyzed, such as the total energy of the molecules, the enthalpy of formation, the dipole moment, the energies of the highest occupied m

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12

Fusco, Sandra, Domenica Capasso, Roberto Centore, Sonia Di Gaetano, and Emmanuele Parisi. "A new biologically active molecular scaffold: crystal structure of 7-(3-hydroxyphenyl)-4-methyl-2H-[1,2,4]triazolo[3,2-c][1,2,4]triazole and selective antiproliferative activity of three isomeric triazolo–triazoles." Acta Crystallographica Section C Structural Chemistry 75, no. 10 (2019): 1398–404. http://dx.doi.org/10.1107/s2053229619012403.

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A study of three isomeric compounds containing a phenolic moiety attached to the nitrogen-rich triazolo–triazole bicycle is presented. In the three isomers, the phenolic OH group is in the ortho, meta and para positions. The crystal structure analysis of the meta isomer (C10H9N5O) shows that the 2H-tautomer is present in the crystal and that the molecule adopts a substantially planar geometry. However, the conformation found in the crystal is different compared to the monoprotonated cation of the same compound previously investigated in several salts. The packing of the meta isomer is driven b

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13

Atay, Ergun, Iva B. Blagoeva, Francis L. Chubb, John T. Edward, Ivan G. Pojarlieff, and Maria M. Toteva. "Assisted hydrolysis of cis-2-(3-phenylthioureido)cyclo pentane-carbonitrile in alkaline solution. Solvent dependent switch from hydrolysis to rearrangement of the iminothiooxopyrimidine intermediate." Canadian Journal of Chemistry 78, no. 1 (2000): 84–94. http://dx.doi.org/10.1139/v99-216.

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The cis and trans isomers of 2-(3-phenylthioureido)cyclopentanecarbonitrile, 1, and the respective carboxamides, 3, and acids, 4, have been prepared. Acid cyclization of both nitriles, faster with the cis isomer, gave the more stable cis-2-thiooxo-cyclopenta[d]pyrimidin-4-one, 7. In base cis-1 formed the cis 4-imino-2-thiooxopyrimidine 2 which in aqueous alkali broke down via 3 to the acid 4; while in the presence of 66% acetonitrile 2 rearranged to the 4-phenyliminopyrimidine 5 to give as final product the thioureido acid 6 carrying no phenyl group. The 1H NMR data for imino and phenylimino d

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14

Belova, Natalya V., Nguen Hoang Trang, Heinz Oberhammer, and Georgiy V. Girichev. "Tautomeric and conformational properties of dipivaloylmethane." Journal of Molecular Structure 1132 (March 2017): 63–69. http://dx.doi.org/10.1016/j.molstruc.2016.09.003.

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15

Enchev, V., G. Ivanova, A. Ugrinov, and G. D. Neykov. "Tautomeric and conformational equilibrium of acenaphthenequinonemonooxime." Journal of Molecular Structure 508, no. 1-3 (1999): 149–61. http://dx.doi.org/10.1016/s0022-2860(99)00008-3.

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16

Fantoni, A. C., and Walther Caminati. "Tautomeric and conformational equilibria in dinitrosomethane." Journal of Molecular Structure 376, no. 1-3 (1996): 33–37. http://dx.doi.org/10.1016/0022-2860(95)09105-x.

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17

Fisher, Jonathan M., Li-Hong Xu, R. D. Suenram, Brooks Pate, and Kevin Douglass. "Conformational isomerism in 1-heptanal." Journal of Molecular Structure 795, no. 1-3 (2006): 143–54. http://dx.doi.org/10.1016/j.molstruc.2006.02.049.

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18

Hansson, Ulla-Britt, Christer Wingren, and Ulf Alkner. "Conformational isomerism of IgG antibodies." Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology 1340, no. 1 (1997): 53–62. http://dx.doi.org/10.1016/s0167-4838(97)00028-9.

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19

Ling, Haochen. "Stereochemistry and Pharmacologic Action based on Plane Isomerism, Optical Isomerism and Conformational Isomerism." Theoretical and Natural Science 98, no. 1 (2025): 45–51. https://doi.org/10.54254/2753-8818/2025.21467.

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In a recent study, thalidomide has been proved to have positive pharmacological effects in the immune system, such as the treatment of lupus erythematosus and anti-tumor, but 60 years ago, because of its optical isomer, it led to many tragedies. This time, by collecting the data of papers, this paper mainly analyzes and summarizes the connection between stereochemistry and pharmacological action of drugs, and tried to find the main reasons for the isomers of different structures and their effects from the aspects of biology and medicine. 4-aminopyridine, 4-aminoquinoline, thalidomide, and macr

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20

Belova, Natalya V., Valeriy V. Sliznev, Heinz Oberhammer та Georgiy V. Girichev. "Tautomeric and conformational properties of β-diketones". Journal of Molecular Structure 978, № 1-3 (2010): 282–93. http://dx.doi.org/10.1016/j.molstruc.2010.02.070.

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21

Debler, Erik W., Roger Müller, Donald Hilvert, and Ian A. Wilson. "Conformational Isomerism Can Limit Antibody Catalysis." Journal of Biological Chemistry 283, no. 24 (2008): 16554–60. http://dx.doi.org/10.1074/jbc.m710256200.

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22

Tikhonov, Denis S., Anatolii N. Rykov, Olga E. Grikina, and Leonid S. Khaikin. "Gas phase equilibrium structure of histamine." Physical Chemistry Chemical Physics 18, no. 8 (2016): 6092–102. http://dx.doi.org/10.1039/c5cp07719b.

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23

Kodchakorn, Kanchanok, Piyarat Nimmanpipug, Suttinun Phongtamrug, and Kohji Tashiro. "pH-induced conformational changes in histamine in the solid state." RSC Advances 9, no. 34 (2019): 19375–89. http://dx.doi.org/10.1039/c9ra03418h.

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24

LIU, ANJIE, YINLING YANG, DIANZENG JIA, DONGLING WU, LANG LIU, and JIXI GUO. "THEORETICAL STUDIES ON THE CONFORMATION AND COORDINATION OF N-(1-PHENYL-3-METHYL-4-PROPENYLIDENE-5-PYRAZOLONE)-SALICYLIDENE." Journal of Theoretical and Computational Chemistry 12, no. 05 (2013): 1350036. http://dx.doi.org/10.1142/s0219633613500363.

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Density functional theory (DFT) calculation has been carried out to investigate the isomers of N -(1-phenyl-3-methyl-4-propenylidene-5-pyrazolone)-salicylidene. Chemical potential, chemical hardness and global electrophilicity, which are considered as global indices, have been calculated to assess the stability and reactivity of the tautomers. The condensed Fukui function is calculated for predicting the most probable sites for electrophilic attack. Molecular electrostatic potential is calculated to predict the regions for electrophilic attack.

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25

Foote, J., and C. Milstein. "Conformational isomerism and the diversity of antibodies." Proceedings of the National Academy of Sciences 91, no. 22 (1994): 10370–74. http://dx.doi.org/10.1073/pnas.91.22.10370.

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26

Canfield, Peter J., Iain M. Blake, Zheng-Li Cai, et al. "A new fundamental type of conformational isomerism." Nature Chemistry 10, no. 6 (2018): 615–24. http://dx.doi.org/10.1038/s41557-018-0043-6.

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27

Wehle, Detlef, and Lutz Fitjer. "Conformational isomerism in a fully substituted cyclohexane." Tetrahedron Letters 27, no. 48 (1986): 5843–46. http://dx.doi.org/10.1016/s0040-4039(00)85342-3.

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28

Kuramshina, A. E., and V. V. Kuznetsov. "Conformational isomerism of 3-isopropyl-1,3-dioxane." Chemistry of Heterocyclic Compounds 45, no. 1 (2009): 111–12. http://dx.doi.org/10.1007/s10593-009-0233-7.

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29

Kuramshina, A. E., and V. V. Kuznetsov. "Conformational isomerism of 5-isopropyl-1,3-dioxane." Chemistry of Heterocyclic Compounds 45, no. 2 (2009): 257. http://dx.doi.org/10.1007/s10593-009-0258-y.

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30

Percec, V., and Y. Tsuda. "Liquid crystalline polyethers based on conformational isomerism." Polymer Bulletin 22, no. 5-6 (1989): 489–96. http://dx.doi.org/10.1007/bf00718924.

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31

Percec, V., and Y. Tsuda. "Liquid crystalline polyethers based on conformational isomerism." Polymer Bulletin 22, no. 5-6 (1989): 497–504. http://dx.doi.org/10.1007/bf00718925.

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32

Percec, V., and Y. Tsuda. "Liquid crystalline polyethers based on conformational isomerism." Polymer Bulletin 23, no. 2 (1990): 225–32. http://dx.doi.org/10.1007/bf00338505.

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33

Percec, V., and M. Zuber. "Liquid crystalline polyethers based on conformational isomerism." Polymer Bulletin 25, no. 6 (1991): 695–700. http://dx.doi.org/10.1007/bf01032667.

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34

Percec, V., and Y. Tsuda. "Liquid crystalline polyethers based on conformational isomerism." Polymer Bulletin 24, no. 1 (1990): 9–16. http://dx.doi.org/10.1007/bf00298315.

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35

Abraham, Raymond J., Eric J. Chambers, and W. Anthony Thomas. "Conformational analysis. Part 21. Conformational isomerism in cis-cyclohexane-1,3-diol." Journal of the Chemical Society, Perkin Transactions 2, no. 6 (1993): 1061. http://dx.doi.org/10.1039/p29930001061.

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36

Hansen, Poul Erik, Fadhil S. Kamounah, Bjarke K. V. Hansen, and Jens Spanget-Larsen. "Conformational and tautomeric eccentricities of 2-acetyl-1,8-dihydroxynaphthalenes." Magnetic Resonance in Chemistry 45, no. 2 (2007): 106–17. http://dx.doi.org/10.1002/mrc.1925.

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37

Ibodulloeva, M.I. Narzullayeva V.D. "STUDY OF THE ISOMERISM OF COORDINATION COMPOUNDS." INTERNATIONAL BULLETIN OF MEDICAL SCIENCES AND CLINICAL RESEARCH 3, no. 9 (2023): 66–68. https://doi.org/10.5281/zenodo.8375287.

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The article presents to students the idea that coordination compounds, types of isomerism in these compounds, geometric, optical, conformational, ionization, hydrate isomers and their properties are studied.

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38

Loufakis, Kyriakos, Kenneth J. Miller, and Bernhard Wunderlich. "On the conformational isomerism of poly(vinylidene fluoride)." Macromolecules 19, no. 4 (1986): 1271–72. http://dx.doi.org/10.1021/ma00158a058.

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39

Troya, Diego. "Reactivity Consequences of Conformational Isomerism in 1-Propanol." Journal of Physical Chemistry A 123, no. 5 (2019): 1044–50. http://dx.doi.org/10.1021/acs.jpca.8b11956.

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40

Jones, Peter G., and Ionel I. Mangalagiu. "Concomitant polymorphism and conformational isomerism in 4-acetylresorcinol." Acta Crystallographica Section C Crystal Structure Communications 65, no. 6 (2009): o300—o302. http://dx.doi.org/10.1107/s0108270109017715.

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41

D'Amato, A., R. Schettini, G. Della Sala, et al. "Conformational isomerism in cyclic peptoids and its specification." Organic & Biomolecular Chemistry 15, no. 46 (2017): 9932–42. http://dx.doi.org/10.1039/c7ob02643a.

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Conformational chirality is an emerging and neglected property of rigid cyclic peptoids determining structural, catalytic, and biological properties. The present contribution analyzes its impact and sets the configurational rules to define it.

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42

De Riccardis, Francesco. "The Challenge of Conformational Isomerism in Cyclic Peptoids." European Journal of Organic Chemistry 2020, no. 20 (2020): 2981–94. http://dx.doi.org/10.1002/ejoc.201901838.

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43

Okuma, Yukari, Toshihiro Tsukamoto, Takayuki Inagaki, et al. "Rotational isomerism of the amide units in rotaxanes based on a cyclic tetraamide and secondary ammonium ions." Organic Chemistry Frontiers 6, no. 7 (2019): 1002–9. http://dx.doi.org/10.1039/c9qo00096h.

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44

Dulal, C. Ghosh. "Density functional and frontier orbital study of the physical process of the conformational isomerism of ethane." Journal of Indian Chemical Society Vol.79, Mar 2002 (2002): 240–48. https://doi.org/10.5281/zenodo.5845988.

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Department of Chemistry, University of Kalyani, Kalyani-741 235, India <em>E-mail</em> : dulal@klyuniv.ernet.in <em>Fax</em>: 0091-033-5828282 <em>Manuscript received 8 February 2000, revised 13 August 2001, accepted 20 August 2001</em> In order to explore effective theoretical parameters to follow the physical processes of the conformational isomerism, a density functional and molecular orbital study of the conformational isomerism of ethane molecule is furnished by adopting the geometry optimization technique, GOT. The total energy, the eigen values of the frontier orbitals, the HOMO-LUMO ga

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45

Sanchora, Paridhi, Deepak K. Pandey, Hardik L. Kagdada, Arnulf Materny, and Dheeraj K. Singh. "Impact of alkyl chain length and water on the structure and properties of 1-alkyl-3-methylimidazolium chloride ionic liquids." Physical Chemistry Chemical Physics 22, no. 31 (2020): 17687–704. http://dx.doi.org/10.1039/d0cp01686a.

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46

Sıdır, İsa, Yadigar Gülseven Sıdır, Sándor Góbi, Halil Berber, and Rui Fausto. "Structural Relevance of Intramolecular H-Bonding in Ortho-Hydroxyaryl Schiff Bases: The Case of 3-(5-bromo-2-hydroxybenzylideneamino) Phenol." Molecules 26, no. 9 (2021): 2814. http://dx.doi.org/10.3390/molecules26092814.

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A new Schiff base compound, 3-(5-bromo-2-hydroxybenzylideneamino)phenol (abbreviated as BHAP) was synthesized and characterized by 1H- and 13C- nuclear magnetic resonance and infrared spectroscopies. DFT/B3LYP/6-311++G(d,p) calculations were undertaken in order to explore the conformational space of both the E- and Z- geometrical isomers of the enol-imine and keto-amine tautomers of the compound. Optimized geometries and relative energies were obtained, and it was shown that the most stable species is the E-enol-imine form, which may exist in four low-energy intramolecularly hydrogen-bonded fo

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47

Arnold, Donald R., and Shelley A. Mines. "Radical ions in photochemistry. 21. The photosensitized (electron transfer) tautomerization of alkenes; the phenyl alkene system." Canadian Journal of Chemistry 67, no. 4 (1989): 689–98. http://dx.doi.org/10.1139/v89-105.

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Alkenes, conjugated with a phenyl group, can be converted to nonconjugated tautomers by sensitized (electron transfer) irradiation. For example, irradiation of an acetonitrile solution of the conjugated alkene 1-phenylpropene, the electron accepting photosensitizer 1,4-dicyanobenzene, the cosensitizer biphenyl, and the base 2,4,6-trimethylpyridine gave the nonconjugated tautomer 3-phenylpropene in good yield. Similarly, 2-methyl-1-phenylpropene gave 2-methyl-3-phenylpropene, and 1-phenyl-1-butene gaveE- and Z-1-phenyl-2-butene. The reaction also works well with cyclic alkenes. For example, 1-p

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48

Godfrey, Peter D., and Evan G. Robertson. "Microwave spectrum, structure, tautomeric, and conformational composition of 4-vinylimidazole." Journal of Chemical Physics 137, no. 6 (2012): 064306. http://dx.doi.org/10.1063/1.4742061.

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49

Nowroozi, Alireza, Hossein Roohi, Mohseneh Sheibaninia, Mohammad Sadegh Sadeghi Ghoogheri, and Heidar Raissi. "Conformational and tautomeric preferences in 3-aminoacrylaldehyde: A theoretical study." International Journal of Quantum Chemistry 111, no. 3 (2010): 586–95. http://dx.doi.org/10.1002/qua.22144.

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50

Tu, Dandan, Qing Yang, Shuwen Yu, Xin Guo, and Can Li. "Isomeric anthracene diimide polymers." Chemical Science 12, no. 8 (2021): 2848–52. http://dx.doi.org/10.1039/d0sc06164f.

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Two anthracene diimide (ADI) polymers with the backbone conformational isomerism, new members of aromatic diimide polymers family, have been synthesized as a class of highly promising n-type semiconductors for organic electronics.

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