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Relevant bibliographies by topics / Conformational and Tautomeric Isomerism

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Academic literature on the topic 'Conformational and Tautomeric Isomerism'

Author: Grafiati

Published: 5 September 2021

Last updated: 29 July 2025

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Journal articles on the topic "Conformational and Tautomeric Isomerism"

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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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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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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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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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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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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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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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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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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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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 "Conformational and Tautomeric Isomerism"

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Zuber, Mohammad. "Main chain liquid crystalline polyethers based on conformational isomerism." Case Western Reserve University School of Graduate Studies / OhioLINK, 1992. http://rave.ohiolink.edu/etdc/view?acc_num=case1056133548.

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Calabrese, Camilla <1987&gt. "Contribution of Non-Covalent Interactions and Electronic Effects on the Conformational Landscape and Tautomeric Equilibria of Molecules and Molecular Complexes: Structural and Dynamical Data from Rotational Spectroscopy." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2015. http://amsdottorato.unibo.it/6984/1/calabrese_camilla_tesi.pdf.

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This thesis concerns the study of complex conformational surfaces and tautomeric equilibria of molecules and molecular complexes by quantum chemical methods and rotational spectroscopy techniques. In particular, the focus of this research is on the effects of substitution and noncovalent interactions in determining the energies and geometries of different conformers, tautomers or molecular complexes. The Free-Jet Absorption Millimeter Wave spectroscopy and the Pulsed-Jet Fourier Transform Microwave spectroscopy have been applied to perform these studies and the obtained results showcase the su

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Calabrese, Camilla <1987&gt. "Contribution of Non-Covalent Interactions and Electronic Effects on the Conformational Landscape and Tautomeric Equilibria of Molecules and Molecular Complexes: Structural and Dynamical Data from Rotational Spectroscopy." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2015. http://amsdottorato.unibo.it/6984/.

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This thesis concerns the study of complex conformational surfaces and tautomeric equilibria of molecules and molecular complexes by quantum chemical methods and rotational spectroscopy techniques. In particular, the focus of this research is on the effects of substitution and noncovalent interactions in determining the energies and geometries of different conformers, tautomers or molecular complexes. The Free-Jet Absorption Millimeter Wave spectroscopy and the Pulsed-Jet Fourier Transform Microwave spectroscopy have been applied to perform these studies and the obtained results showcase the su

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Clements, Joseph Shelby II. "Synthesis of Insecticidal Mono- and Diacylhydrazines for Disruption of K+ Voltage-Gated Channels, and Elucidation of Regiochemistry and Conformational Isomerism by NMR Spectroscopy and Computation." Diss., Virginia Tech, 2017. http://hdl.handle.net/10919/77918.

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Based on the success of diacyl-tert-butylhydrazines RH-5849 and RH-1266 in controlling agricultural crop pests, we endeavored to synthesize our own diacylbenzyl- and arylhydrazine derivatives for use against the malaria vector Anopheles gambiae. In the process of producing a library of compounds for assay against An. gambiae, it became clear that employing regioselective acylation techniques (in molecules that feature two nucleophilic, acyclic nitrogen atoms α to one another) would be imperative. Synthesis of the library derivatives proceeded rapidly and after topical assay, we found three com

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Viesser, Renan Vidal. "Acetalisação da glicerina e estudo da análise conformacional dos acetais por cálculos teóricos." Universidade Tecnológica Federal do Paraná, 2012. http://repositorio.utfpr.edu.br/jspui/handle/1/284.

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Capes<br>Este trabalho teve por objetivos a síntese dos isômeros cis e trans do acetal 2-fenil-5-hidróxi-1,3-dioxano (FHD), e o estudo dos equilíbrios conformacionais por cálculos teóricos. A metodologia experimental consistiu na produção dos acetais através da reação de acetalisação do glicerol com benzaldeído em meio ácido. A separação dos isômeros do FHD promoveu-se por cromatografia de camada fina e em coluna. No estudo teórico as conformações iniciais tiveram suas geometrias otimizadas e comparadas as posições otimizadas com as estruturas semelhantes do 4-fenilcicloexanol (FCO). As superf

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Roque, José Paulo Lopes. "Isomerismos Tautoméricos e Conformacionais Induzidos Fotoquimicamente em Compostos Heteroaromáticos Isolados em Matrizes Criogénicas." Master's thesis, 2019. http://hdl.handle.net/10316/88044.

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Dissertação de Mestrado em Química apresentada à Faculdade de Ciências e Tecnologia<br>O trabalho apresentado nesta dissertação centra-se no estudo de dois processos reacionais distintos: as reações de tautomerismo prototrópico induzidas por irradiação UV e as reações de isomerização conformacional induzidas por irradiação IV. O objetivo do trabalho é clarificar as mecanísticas envolvidas nos processos de fototautomerismo, e discutir os fatores que controlam a isomerização conformacional. Estes fenómenos foram estudados no caso de compostos heteroaromáticos isolados em matrizes criogénicas, no

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Hsing, Lai Chen, and 賴振興. "Synthesis, Conformational Isomerism, and Fluxional Behavior of Octahedral Bis(alkene) Molybdenum(0) Complexes." Thesis, 1993. http://ndltd.ncl.edu.tw/handle/18310104827075864639.

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Madhan, Kumar M. "Solution structures and conformational isomerism of novel conopeptides from Indian marine cone snails." Thesis, 2020. https://etd.iisc.ac.in/handle/2005/5143.

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This thesis describes the structure determination of peptides found in marine cone snails’ venom at atomic resolution and their biological activity. Chapter 1 gives a brief introduction to the cone snails, conopeptides, and basic NMR to determine the tertiary structure. Chapter 2 describes the biological activity of three single disulfide conopeptides from different cone snails. Chapter 3 and 4 describes tertiary structure of novel single disulfide peptide Czon1107 from Conus zonatus and its analogues and Cca1669 from Conus caracteristicus respectively. Chapter 5 investigates the influen

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Books on the topic "Conformational and Tautomeric Isomerism"

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Marchalín, Štefan, Pavol Jakubec, and Peter Šafář. Stereochémia organických zlúčenín. SPEKTRUM Publishing, 2024. http://dx.doi.org/10.61544/kzfa9213.

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One of the important properties of molecules in the biological world is their three-dimensional shape. Stereochemistry is precisely that part of chemistry that deals with the study of the three-dimensional arrangements of atoms in molecules and the way in which these atoms interact with each other. For this reason, it is also known as 3D chemistry, where the prefix "stereo" means "three-dimensional". The textbook "Stereochemistry of organic compounds" is primarily intended for undergraduate students, but it can also serve as supplementary material for doctoral students. Its mission is to provi

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Book chapters on the topic "Conformational and Tautomeric Isomerism"

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Balaji, B. S. "Conformational Isomerism." In A Foundation Course for College Organic Chemistry. CRC Press, 2024. http://dx.doi.org/10.1201/9781032631165-3.

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Fausto, Rui. "Conformational isomerism and photodecomposition of carboxylic compounds studied by matrix isolation infrared spectroscopy." In Low Temperature Molecular Spectroscopy. Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-009-0281-7_4.

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Buøen, S., J. A. Eriksen, H. Revheim, and J. S. Schanche. "Conformational isomerism of a proline-proline containing peptide: Verification by CE, HPLC and AAA." In Peptides 1990. Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3034-9_140.

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Cook, Michael, and Philippa Cranwell. "Isomerism." In Organic Chemistry, edited by Elizabeth Page. Oxford University Press, 2017. http://dx.doi.org/10.1093/hesc/9780198729518.003.0002.

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This chapter discusses isomerism, which describes the different ways in which we can arrange the atoms in a molecule with a fixed formula. This arrangement of atoms can take the form of constitutional (structural) isomerism, where the atoms are joined in a different order, or stereoisomerism, where the atoms are arranged differently in space. Stereoisomerism is subdivided into conformational isomerism and configurational isomerism. Two conformational isomers can be converted into each other (interconverted) by rotation around single bonds, whereas configurational isomers cannot be interconvert

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"Stereochemical and Conformational Isomerism." In Organic Chemistry. John Wiley & Sons, Inc., 2005. http://dx.doi.org/10.1002/0471648736.ch6.

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Nasser, Rabab M. "Isomerism in Organic Compounds." In Principles, Applications, and Advances of Organic Reaction Mechanisms. IGI Global, 2025. https://doi.org/10.4018/979-8-3693-6473-4.ch007.

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Isomerism is a fundamental concept in organic chemistry that describes the existence of compounds with the same molecular formula but different structural or spatial arrangements of atoms. This chapter explores the two primary categories of isomerism: constitutional (structural) isomerism and stereoisomerism. Within constitutional isomerism, various types such as chain, positional, functional, metameric, and tautomeric isomerism are discussed, highlighting their distinct characteristics and examples. Stereoisomerism is further divided into geometric and optical isomerism, emphasizing the signi

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Elliott, Mark C. "Isomerism in Organic Chemistry—Conformational Isomers." In How to Succeed in Organic Chemistry. Oxford University Press, 2020. http://dx.doi.org/10.1093/hesc/9780198851295.003.0069.

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I deliberately wanted to keep the drawing of structure separate (in the first instance) from energetics. For conformational isomers, the whole point is that they have differ‑ ent energies, so we need to talk about the energy differences between the conform‑ ers now!

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Burrows, Andrew, John Holman, Simon Lancaster, et al. "Isomerism and stereochemistry." In Chemistry3. Oxford University Press, 2021. http://dx.doi.org/10.1093/hesc/9780198829980.003.0018.

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This chapter explores different types of isomerism in organic compounds and shows how the spatial arrangements of atoms in molecules determine their stereochemistry, and hence their shape. An understanding of stereochemistry will prove invaluable in the study of the reactions of functional groups — and it is crucial to the molecular machinery of life itself. The chapter discusses the conformational isomers and the factors that influence the conformation of organic molecules, such as ethane, butane, cyclohexane, and substituted cyclohexanes. It shows how to recognize enantiomers and assign the

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Rudin, Alfred. "Effects of Polymer Isomerism and Conformational Changes." In Elements of Polymer Science and Engineering. Elsevier, 1999. http://dx.doi.org/10.1016/b978-012601685-7/50004-5.

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O. Brovarets’, Ol’ha, Kostiantyn S. Tsiupa, and Dmytro M. Hovorun. "Where Quantum Biochemistry Meets Structural Bioinformatics: Excited Conformationally-Tautomeric States of the Classical A·T DNA Base Pair." In DNA - Damages and Repair Mechanisms. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.94565.

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This Chapter summarizes recent quantum-chemical (QM) investigations of the novel conformational and tautomeric states on the potential energy hypersurface of the classical A·T/A·U nucleobase pairs. For the first time, it was observed 28 local minima for each base pair excluding enantiomers - planar, non-planar base pairs and structures with wobble geometry. Considered excited conformationally-tautomeric states of the classical A·T DNA base pair have been revealed in the Nucleic Acid Database by structural bioinformatics. These data shed light on the biological significance of the unusual A·T/A

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Conference papers on the topic "Conformational and Tautomeric Isomerism"

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Stephens, Susanna, S. Cooke, Stewart Novick, Robert Bohn, Daniel Obenchain, and Joshua Signore. "CONFORMATIONAL ISOMERISM OF 1-IODOPENTANE." In 73rd International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.wj06.

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Stephens, Susanna, Stewart Novick, S. Cooke, Thomas Blake, Carolyn Brauer, and Joshua Signore. "CONFORMATIONAL ISOMERISM OF N-BUTYL NITRATE STUDIED BY MICROWAVE SPECTROSCOPY." In 74th International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2019. http://dx.doi.org/10.15278/isms.2019.tj03.

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Arsenault, Eric, Stewart Novick, Thomas Blake, S. Cooke, and Daniel Obenchain. "A STUDY OF THE CONFORMATIONAL ISOMERISM OF 1-IODOBUTANE BY MICROWAVE SPECTROSCOPY." In 71st International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.we02.

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Stephens, Susanna, Thomas Blake, Carolyn Brauer, S. Cooke, Stewart Novick, and W. Orellana. "A STUDY OF THE CONFORMATIONAL ISOMERISM OF N-PROPYL NITRATE BY MICROWAVE SPECTROSCOPY." In 74th International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2019. http://dx.doi.org/10.15278/isms.2019.tj02.

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Uhlemann, Thomas, Christian Müller, and Sebastian Seidel. "CONFORMER-SPECIFIC IR SPECTROSCOPY OF LASER-DESORBED SULFONAMIDE DRUGS: TAUTOMERIC AND CONFORMATIONAL PREFERENCES OF SULFANILAMIDE AND ITS DERIVATIVES." In 72nd International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.wc10.

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Albuquerque, Ana Carolina Ferreira de, José Walkimar de Mesquita Carneiro, and Fernando Martins dos Santos Junior. "Estudo do tautomerismo ceto-enólico da 7-epi-clusianona através de cálculos teóricos de deslocamentos químicos de RMN." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202063.

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The properties of natural products, including their biological and pharmacological activities, are directly correlated with their chemical structures. Thus, a correct structural characterization of these compounds is a crucial step to the understanding of their biological activities. However, despite the recent advances in spectroscopic techniques, structural studies of natural products can be challenging. This way, theoretical calculations of Nuclear Magnetic Resonance (NMR) parameters (such as chemical shifts and coupling constants) have proven to be a powerful and low-cost tool for the aid

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Brovarets', Ol’ha, Kostiantyn Tsiupa, Andrii Dinets та Dmytro Hovorun. "Quantum-mechanical survey of the novel conformational and tautomeric transformations of the classical Watson-Crick А·Т(WC), reverse Watson-Crick А·Т(rWC), Hoogsteen А·Т(Н) and reverse Hoogsteen А·Т(rН) DNA base pairs". У International Youth Science Forum “Litteris et Artibus”. Lviv Polytechnic National University, 2018. http://dx.doi.org/10.23939/lea2018.01.136.

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