Relevant bibliographies by topics / Mechanism of aromatic substitution reactions

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  1. Journal articles
  2. Dissertations / Theses
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  4. Book chapters
  5. Conference papers

Academic literature on the topic 'Mechanism of aromatic substitution reactions'

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Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Mechanism of aromatic substitution reactions"

1

Mąkosza, Mieczysław. "How Does Nucleophilic Aromatic Substitution in Nitroarenes Really Proceed: General Mechanism." Synthesis 49, no. 15 (2017): 3247–54. http://dx.doi.org/10.1055/s-0036-1588444.

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On the basis of previously published experimental studies and ab initio calculations, a general corrected mechanism of nucleophilic aromatic substitution was formulated. It was shown that conventional nucleophilic substitution of halogens is a slow secondary reaction whereas nucleophilic substitution of hydrogen is the fast primary process. The general mechanism embraces both of these alternative and complementary reactions.
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Harsanyi, MC, PA Lay, RK Norris, and PK Witting. "Substitution of Bridgehead Halogens by a Free-Radical Electron-Transfer Mechanism." Australian Journal of Chemistry 49, no. 5 (1996): 581. http://dx.doi.org/10.1071/ch9960581.

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The reactions of 1-bromo-7-nitro- and 1-bromo-6-nitro-1,4-methanonaphthalene (2) and (3), and 9-bromo-2-nitro, 10-bromo-2-nitro-, 9,10-dibromo-2-nitro- and 9,10-diiodo-2-nitro-9,10-ethano-9,10-dihydroanthracene (4)-(7). respectively, with the sodium salt (1) of p-toluenethiol gave substitution products that were shown to be formed by an SRN1 or a related radical chain mechanism. In the relatively slow substitution reactions of the salt (1) with compounds (2)-(5). That contain bromine at bridgehead positions that are either meta- or para-benzylic to an aromatic nitro group, the rates of substit
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Gazitúa, Marcela, Ricardo A. Tapia, Renato Contreras, and Paola R. Campodónico. "Mechanistic pathways of aromatic nucleophilic substitution in conventional solvents and ionic liquids." New J. Chem. 38, no. 6 (2014): 2611–18. http://dx.doi.org/10.1039/c4nj00130c.

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Prins, H. J. "The mechanism of substitution reactions in the aromatic nucleus." Recueil des Travaux Chimiques des Pays-Bas 44, no. 2 (2010): 166–72. http://dx.doi.org/10.1002/recl.19250440212.

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Dmitrieva, A., and A. Stepacheva. "Friedel-Krafts alkylation." Bulletin of Science and Practice, no. 8 (August 15, 2017): 43–48. https://doi.org/10.5281/zenodo.842942.

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The mechanism of the reaction of alkylation of aromatic compounds according to Friedel–Crafts is considered. Unlike the acylation reaction, alkylation is a reversible process. The general principle of the reaction is the intermediate formation of carbenium ions capable of reacting as an electrophile in the aromatic reactions of electrophilic substitution. It is established that the mechanism of this reaction is ensured by the detection of the σ–complex at low temperatures. The possibility of using the intramolecular variant of Friedel–Crafts alkylation is considered; li
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Elias, Gracy, Bruce J. Mincher, Stephen P. Mezyk, Thomas D. Cullen, and Leigh R. Martin. "Anisole nitration during gamma-irradiation of aqueous nitrite and nitrate solutions: free radical versus ionic mechanisms." Environmental Chemistry 7, no. 2 (2010): 183. http://dx.doi.org/10.1071/en09109.

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Environmental context. The nitration of aromatic compounds is an important source of toxic, carcinogenic, and mutagenic species in the atmosphere. Gas phase nitration typically occurs by free radical reactions. Condensed-phase free radical reactions may also be relevant in fog and cloud water in polluted areas, in urban aerosols with low pH, in water treatment using advanced oxidation processes such as e-beam irradiation, and in nuclear waste treatment applications. This paper discusses research towards an improved understanding of nitration of aromatic compounds in the condensed phase under c
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Kinzel, Daniel, Shmuel Zilberg, and Leticia González. "Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics." Phys. Chem. Chem. Phys. 16, no. 35 (2014): 18686–89. http://dx.doi.org/10.1039/c4cp01456a.

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de Barry Barnett, Edward, and James Wilfred Cook. "Note on the mechanism of substitution reactions in the aromatic nucleus." Recueil des Travaux Chimiques des Pays-Bas 43, no. 4 (2010): 262–65. http://dx.doi.org/10.1002/recl.19240430405.

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de Barry Barnett, Edward, and Marcus A. Matthews. "The mechanism of substitution reactions in the aromatic nucleus. Part I." Recueil des Travaux Chimiques des Pays-Bas 43, no. 8 (2010): 530–41. http://dx.doi.org/10.1002/recl.19240430803.

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de Barry Barnett, Edward, and James Wilfred Cook. "Note on the mechanism of substitution reactions in the aromatic nucleus." Recueil des Travaux Chimiques des Pays-Bas 43, no. 12 (2010): 897–98. http://dx.doi.org/10.1002/recl.19240431209.

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Dissertations / Theses on the topic "Mechanism of aromatic substitution reactions"

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Murphy, Nicholas Patrick. "Radical aromatic cyclisation and substitution reactions." Thesis, University of Warwick, 2008. http://wrap.warwick.ac.uk/2286/.

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This dissertation is divided into five chapters. Chapter One consists of an introduction to radical cyclisation and rearrangement reactions. Chapter Two investigates the reactions of substituted arylsulfonamides 278a-l with copper bromide and an amine ligand-TPA. This reaction involves an alkyl radical generated from the copper (I) bromide/TPA complex, which can then undergo a 1,5- ipso attack onto the sulfonamide leading to a cyclohexadienyl radical intermediate. Re-aromatisation and extrusion of sulfur dioxide leads to an amidyl radical intermediate. This can undergo either cyclisation back
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Liljenberg, Magnus. "Quantum Chemical Studies of Aromatic Substitution Reactions." Doctoral thesis, KTH, Tillämpad fysikalisk kemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-206964.

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In this thesis, density functional theory (DFT) is used to investigate the mechanisms and reactivities of electrophilic and nucleophilic aromatic substitution reactions (SEAr and SNAr respectively). For SEAr, the σ-complex intermediate is preceded by one (halogenation) or two (nitration) π-complex intermediates. Whereas the rate-determining transition state (TS) for nitration resembles the second π-complex, the corresponding chlorination TS is much closer to the σ-complex. The last step, the expulsion of the proton, is modeled with an explicit solvent molecule in combination with PCM and confi
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Martin, Peter Arnold. "Nucleophilic substitution reactions of some polyhalogenated compounds." Thesis, Durham University, 1987. http://etheses.dur.ac.uk/6876/.

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Rate measurements for the reactions of a series of polyfluoro - and polychloro - pyridines with aniline and ammonia in 60/40 dioxan/water at 25ºC has shown that chlorine, when ortho and para to the position of attack, is activating with respect to fluorine, but at the position meta to the point of attack, chlorine and fluorine are virtually equivalent in their effect on reaction rate. The trifluoromethyl and nitrile groups were found to be activating relative to fluorine when ortho and para to the position of substitution and the nitrile group was thus found to be ortho/para directing. The ort
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Roberts, S. D. "Regioselective electrophilic aromatic substitution reactions of naphthalene over solids." Thesis, Swansea University, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.638685.

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Chapter 1 highlights the many advantages of heterogeneous inorganic solids as catalysts, and summarises the various microporous and mesoporous solids that have been employed as catalysts. The synthesis and characterisation of the mesoporous materials that were used in the study are described. Chapter 2 focuses on the nitration of naphthalene. An introduction to nitration is given, and the results of nitration over a range of solids are presented. Unusual dinitronaphthalene product ratios were achieved over Al-MCM-41. Reactions catalysed by heteropoly acid immobilised within the pores of mesopo
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Earle, Martyn John. "New approaches to aromatic substitution reactions with carbon electrophiles." Thesis, Loughborough University, 1992. https://dspace.lboro.ac.uk/2134/33242.

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The thesis gives an account of work directed towards developing new reagent systems and methodology, with particular reference to the Friedel–Crafts and Vilsmeier–Haack reactions of aromatic and heteroaromatlc compounds. Ways of improving regioselectivity and developing a stereoselective Friedel–Crafts reaction have been investigated for a range of hetero-atom stabilised carbocations. This work is divided into two main areas: (1) the synthesis and use of pyrophosphoryl chloride in the Vilsmeier–Haack reaction, the results of this has shed new light on the mechanism of this classical reaction;
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Jones, Craig Warren. "Nucleophilic aromatic substitution using supported copper(I) reagents." Thesis, University of York, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.236184.

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Nguyen, Quang. "Reinventing Aromatic Substitution: A Novel Look." TopSCHOLAR®, 2013. http://digitalcommons.wku.edu/theses/1292.

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Electrophilic aromatic substitution (EAS) and directed ortho-metalation (DoM) involve the direct substitution of an arene hydrogen. A major drawback involving EAS is the necessity for harsh forcing conditions for the reaction to proceed. Catalysts such as Lewis acids FeBr3 and AICI3 for the introduction of halogens and acyl groups, respectively, are each highly toxic and corrosive. Textbook preparations of aryl iodides classicaly involved the use of iodine and nitric acid. This approach affords only modest yields and does not provide regiospecific substitution of most substituted aromatics bec
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Duffy, Anne Merete. "Students' ways of understanding aromaticity and electrophilic aromatic substitution reactions." Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2006. http://wwwlib.umi.com/cr/ucsd/fullcit?p3210647.

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Thesis (Ph. D.)--University of California, San Diego and San Diego State University, 2006.<br>Title from first page of PDF file (viewed June 7, 2006). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references (p. 280-290).
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Moonga, B. S. "The kinetics of protiodecarbonylation reactions." Thesis, Brunel University, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.375474.

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Donham, Leah L. "Gas-Phase Studies of Nucleophilic Substitution Reactions: Halogenating and Dehalogenating Aromatic Heterocycles." VCU Scholars Compass, 2018. https://scholarscompass.vcu.edu/etd/5645.

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Halogenated heterocycles are common in pharmaceutical and natural products and there is a need to develop a better understanding of processes used to synthesize them. Although the halogenation of simple aromatic molecules is well understood, the mechanisms behind the halogenation of aromatic heterocycles have been more problematic to elucidate because multiple pathways are possible. Recently, new, radical-based mechanisms have been proposed for heterocycle halogenation. In this study, we examine and test the viability of possible nucleophilic substitution, SN2@X, mechanisms in the halogenat
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Books on the topic "Mechanism of aromatic substitution reactions"

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Taylor, R. Electrophilic aromatic substitution. J. Wiley, 1990.

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Burgers, Martijn Hendrik Willem. Zeolite-catalyzed nucleophilic aromatic substitution reactions =: Nucleofiele aromatische substitutie-reakties gekatalyseerd door metaalhoudende zeolieten. Delft University Press, 1995.

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Burgers, Martijn Hendrik Willem. Zeolite-catalyzed nucleophilic aromatic substitution reactions =: Nucleofiele aromatische substitutie-reakties gekatalyseerd door metaalhoudende zeolieten. Delft University Press, 1995.

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Terrier, Francois. Modern Nucleophilic Aromatic Substitution. Wiley & Sons, Limited, John, 2013.

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Terrier, Francois. Modern Nucleophilic Aromatic Substitution. Wiley & Sons, Incorporated, John, 2013.

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Modern Nucleophilic Aromatic Substitution. Wiley-VCH Verlag GmbH, 2013.

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Terrier, Francois. Modern Nucleophilic Aromatic Substitution. Wiley & Sons, Incorporated, John, 2013.

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Terrier, Francois. Modern Nucleophilic Aromatic Substitution. Wiley & Sons, Incorporated, John, 2013.

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Burgers, Martijn Hendrik Willem. Zeolit-Catalyzed Nucleophilic Aromatic Substitution Reactions. Delft Univ Pr, 1995.

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Snieckus, Victor, and Mieczyslaw Makosza. Synthesis of Aromatic Compounds: Strategies and Procedures for Aromatic Substitution Reactions. Wiley & Sons, Limited, John, 2015.

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Book chapters on the topic "Mechanism of aromatic substitution reactions"

1

Crampton, M. R. "Aromatic Substitution." In Organic Reaction Mechanisms · 2014. John Wiley & Sons, Ltd, 2018. http://dx.doi.org/10.1002/9781118941829.ch5.

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Crampton, M. R. "Nucleophilic Aromatic Substitution." In Organic Reaction Mechanisms Series. John Wiley & Sons, Ltd, 2011. http://dx.doi.org/10.1002/9780470975800.ch5.

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Coombes, R. G. "Electrophilic Aromatic Substitution." In Organic Reaction Mechanisms Series. John Wiley & Sons, Ltd, 2011. http://dx.doi.org/10.1002/9780470975800.ch6.

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Crampton, M. R. "Nucleophilic Aromatic Substitution." In Organic Reaction Mechanisms · 2008. John Wiley & Sons, Ltd, 2011. http://dx.doi.org/10.1002/9780470979525.ch5.

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Coombes, R. G. "Electrophilic Aromatic Substitution." In Organic Reaction Mechanisms · 2008. John Wiley & Sons, Ltd, 2011. http://dx.doi.org/10.1002/9780470979525.ch6.

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Crampton, M. R. "Nucleophilic Aromatic Substitution." In Organic Reaction Mechanisms Series. John Wiley & Sons, Ltd, 2011. http://dx.doi.org/10.1002/9781119972471.ch5.

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Coombes, R. G. "Electrophilic Aromatic Substitution." In Organic Reaction Mechanisms Series. John Wiley & Sons, Ltd, 2011. http://dx.doi.org/10.1002/9781119972471.ch6.

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Crampton, M. R. "Nucleophilic Aromatic Substitution." In Organic Reaction Mechanisms Series. John Wiley & Sons, Ltd, 2014. http://dx.doi.org/10.1002/9781118560273.ch5.

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Crampton, M. R. "Electrophilic Aromatic Substitution." In Organic Reaction Mechanisms Series. John Wiley & Sons, Ltd, 2014. http://dx.doi.org/10.1002/9781118560273.ch6.

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Crampton, M. R. "Nucleophilic Aromatic Substitution." In Organic Reaction Mechanisms 2001. John Wiley & Sons, Ltd, 2006. http://dx.doi.org/10.1002/0470866748.ch5.

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Conference papers on the topic "Mechanism of aromatic substitution reactions"

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Lyu, Wenyao, and Federico Galvanin. "Automated Identification of Kinetic Models for Nucleophilic Aromatic Substitution Reaction via DoE-SINDy." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.107548.

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Nucleophilic aromatic substitutions (SNAr) are key chemical transformations in pharmaceutical and agrochemical synthesis, yet their complex mechanisms (concerted or two-step) complicate kinetic model identification. Accurate kinetic models for SNAr are essential for scale-up, optimization, and control of the reaction process, but conventional methods struggle with mechanism uncertainty driven by substrates, nucleophiles, and reaction conditions, with data collection being difficult due to its source-intensive nature. We address this using DoE-SINDy, a data-driven framework for generative model
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Suttie, W. J., A. Cheung, and M. G. Wood. "ENZYMOLOGY OF THE VITAMIN K-DEPENDENT CARBOXYLASE: CURRENT STATUS." In XIth International Congress on Thrombosis and Haemostasis. Schattauer GmbH, 1987. http://dx.doi.org/10.1055/s-0038-1643991.

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The vitamin K-dependent microsomal carboxylase converts glutamyl residues in precursor proteins to γ-carboxyglutamyl (Gla) residues in completed proteins. The enzyme activity is present in significant activities in most non-skeletal tissues but has been studied most extensively in rat and bovine liver. Early studies of the enzyme utilized bound precursors of vitamin K-dependent clotting factors as substrates for the enzyme and demonstrated that the enzyme requires the reduced form of vitamin K (vitamin KH2), O2, and CO2. Subsequent investigations have taken advantage of the observation that th
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Desai, Tapan, John Lawson, and Pawel Keblinski. "Modeling the Initial Stage of Crosslinked Aromatic Hydrocarbon Polymer Pyrolysis." In ASME 2012 Heat Transfer Summer Conference collocated with the ASME 2012 Fluids Engineering Division Summer Meeting and the ASME 2012 10th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/ht2012-58265.

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Ablative materials are employed as thermal insulators in hypersonic space vehicles and for fire proofing in commercial applications. However, the chemical reactions involved in the transformation of ablative materials to char during pyrolysis are not well understood. Reactive molecular dynamics simulations were performed to study the initial stage of the pyrolysis of crosslinked aromatic hydrocarbon polymers. The products formed were characterized and acetylene was found to be the primary product. The value of the activation energy for acetylene formation was estimated. The acetylene formation
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Cangussu, Arthur Henrique Magela, and Leonardo Baptista. "Estudo teórico da nitração de anéis aromáticos em fase gasosa." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2002. http://dx.doi.org/10.21826/viiiseedmol202013.

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Nitro-aromatics compounds are more toxic and cancerous than their aromatics parents. Unfortunately, these compounds were identified in Diesel engines emissions and in particulate matter collected in urban areas. By these reasons, the present project aims to investigate the gas phase mechanism of the aromatic nitration following two proposals found in the literature. The proposed mechanisms have been studied by methods based on density functional theory: M06-2X, B3LYP and B2PLYP. Further, the electronic energy of all molecules that take part in the mechanism has been corrected by CCSD(T) method
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Ramirez Hernandez, Astrid, Trupti Kathrotia, Torsten Methling, Marina Braun-Unkhoff, and Uwe Riedel. "An Upgraded Chemical Kinetic Mechanism for ISO-Octane Oxidation: Prediction of Polyaromatics Formation in Laminar Counterflow Diffusion Flames." In ASME Turbo Expo 2022: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/gt2022-83053.

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Abstract Iso-octane is widely recognized as a prominent candidate to represent the oxidation of iso-alkanes within jet fuel and gasoline surrogates. This work evaluated a chemical kinetic mechanism for iso-octane focusing on the model’s capability to predict the formation of polycyclic aromatic hydrocarbons (PAHs). As the model is intended to be further coupled with soot models, the chemical kinetic mechanism must supply good predictability of the formation and consumption of PAHs considered as major soot precursors. A first validation of the iso-octane sub-model as incorporated within ESTiMat
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Yadav, Neeraj Kumar, Mohit Raj Saxena, and Rakesh Kumar Maurya. "Numerical Investigation for Carcinogenicity and Mutagenicity Potential of PAHs Emitted from Hydrogen/diesel Dual-fuel Engine." In 2023 JSAE/SAE Powertrains, Energy and Lubricants International Meeting. Society of Automotive Engineers of Japan, 2023. http://dx.doi.org/10.4271/2023-32-0049.

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&lt;div class="section abstract"&gt;&lt;div class="htmlview paragraph"&gt;This study numerically investigates the toxicity potential of polycyclic aromatic hydrocarbon (PAHs) emitted from conventional diesel and hydrogen–diesel dual-fuel combustion engine. The simulations are performed on ANSYS Forte using a detailed chemical reaction mechanism of diesel surrogate (66.8% n − decane/33.2% alpha − methylnaphthalene). The used reaction mechanism consists of 189 species and 1392 reactions. The study numerically predicts the concentration of eight toxic PAHs (naphthalene, phenanthrene, acenaphthene
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Yang, Shiyou. "Soot Modeling of GTDI Engines Using a Recently Developed Turbulent Premixed Combustion Model Implemented with an Improved TRF Mechanism and a Practical Semi-Detailed Soot Model." In 16th International Conference on Engines & Vehicles. SAE International, 2023. http://dx.doi.org/10.4271/2023-24-0044.

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&lt;div class="section abstract"&gt;&lt;div class="htmlview paragraph"&gt;In the present work, a practical semi-detailed soot model has been integrated with a recently developed turbulent premixed combustion model and an improved TRF (toluene reference fuel) chemical kinetic mechanism. The practical semi-detailed soot model includes a reduced PAH (polycyclic aromatic hydrocarbon) sub-mechanism, soot particle inception (or nucleation) through pyrene (A&lt;sub&gt;4&lt;/sub&gt;), C&lt;sub&gt;2&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;-assisted and PAH-assisted surface growth, soot coagulation, and soo
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Peixoto, Bárbara Pereira, José Walkimar de M. Carneiro, and Rodolfo Goetze Fiorot. "Substituição nucleofílica alifática: qual o mecanismo preferencial? Estudo computacional dos efeitos da estrutura do substrato e solvente." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020122.

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Nucleophilic aliphatic substitution reactions constitute important steps in the synthesis of substances with biological activity and industrial appeal, beyond to participating in steps in biosynthetic routes of natural products. Unimolecular (SN1) and bimolecular (SN2) pathways can be understood as limiting cases of a mechanistic continuum. In between them, borderline mechanisms are proposed. The preference for one path over another depends on several factors, such as the structure of the substrate, the nucleophile and the solvent used. This plurality is still a topic of discussion and needs f
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Taylor, Grahame, Jonathan Wylde, Walter Samaniego, and Ken Sorbie. "Amorphous Polymeric Dithiazine apDTZ Solid Fouling: Critical Review, Analysis and Solution of an Ongoing Challenge in Triazine-Based Hydrogen Sulphide Mitigation." In SPE International Conference on Oilfield Chemistry. SPE, 2021. http://dx.doi.org/10.2118/204397-ms.

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Abstract Despite attempts to inhibit or avoid the formation of fouling deposits (polymeric amorphous dithiazine or apDTZ for short) from the use of MEA triazine, this remains a major operational problem and limits the use of this most popular and ubiquitous hydrogen sulphide (H2S) scavenger. This paper (a) reviews and summarizes previous work, (b) provides fresh insights into the reaction product and mechanism of formation, (c) proposes an effective method of removal, and (d) proposes some mechanisms of apDTZ digestion. The mechanism of apDTZ formation is discussed and reasoning is provided fr
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Vijlee, Shazib Z., Igor V. Novosselov, and John C. Kramlich. "Effects of Composition on the Flame Stabilization of Alternative Aviation Fuels in a Toroidal Well Stirred Reactor." In ASME Turbo Expo 2015: Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/gt2015-43014.

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The use of alternative/synthetic fuels in jet engines requires improved understanding and prediction of flame stabilization envelopes relative to the behavior of conventional fuels. Previous studies using the Toroidal Well Stirred Reactor (TWSR) found that synthetic alternatives to JP8 behave similarly in terms of lean flameout, but there is significant difference in the flameout behavior of a highly aliphatic fuel versus that of a highly aromatic fuel. Detailed computational fluid dynamics (CFD) and chemical reactor modeling (CRM) is necessary to understand differences in flame stabilization.
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