Predictive Modeling of Polycyclic Aromatic Hydrocarbon Formation During Pyrolysis
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UNITED STATES PATENT of FICE 1926,642 PROCESS of OBTAINING REACTION PRODUCTS of RETENE Charles O
Patented Sept. 12, 1933 1926,642 UNITED STATES PATENT of FICE 1926,642 PROCESS OF OBTAINING REACTION PRODUCTS OF RETENE Charles O. Young and George H. Reid, South Charleston, W. Wa, assignors to Carbide & Carbon Chemicals. Corporation, a corporation of New York No Drawing. Application December 2, 1930 Serial No. 502,005 8 Claims. (C. 260-06) The invention is an improved process of mak plied in any desired manner, for example the ap ing reaction products of ketene (CH2=C-O). In paratus for quenching the hot vapors may take general, the process of our invention comprises the form of a packed tower scrubber, spray-scrub thermally decomposing a substance which will ber or any other suitable means for rapidly cool form ketene, and rapidly cooling the hot gaseous ing the hot vapors in intimate contact with the 80 products of this pyrolysis in intimate contact with abSOrbing medium. a reacting absorbing medium. The absorption or quenching means may be The principal object of the invention is to pro operated at ordinary temperatures, and in such Wide a method of making ketene and reaction a case the resultant liquid will contain the reac 0 products thereof which will result in the forma tion product of ketene and the absorbing medium, 65 tion of a maximum amount of valuable product excess absorbing medium and condensed un and which will minimize losses of the ketene changed acetone. The liquid may be circulated formed. until Sufficiently reacted with ketene and then sep In the manufacture of ketene by the pyrolysis arated from the diluent acetone, or it may be oth 15 of organic compounds, e.g., acetone, two primary erwise treated for the separation or recovery of O difficulties in Securing useful quantities of ketene its several constituents. -
An Empirical Formula Expressing the Mutual Dependence of C-C Bond Distances* Arpad Furka Department of Organic Chemistry Eotvos Lorcind University, Muzeum Krt
CROATICA CHEMICA ACTA CCACAA 56 (2) 191-197 (1983) YU ISSN 0011-1643 CCA-1368 UDC 547 :541.6 Originai Scientific Paper An Empirical Formula Expressing the Mutual Dependence of C-C Bond Distances* Arpad Furka Department of Organic Chemistry Eotvos Lorcind University, Muzeum krt. 4/B Budapest, 1088, Hungary Received August 30, 1982 An empirical formula is suggested to describe the mutuaJ dependence of the length of the bonds formed by a central atom in systems built up from equivalent carbon atoms, e.g. diamond, graphite, the cumulene and polyyne chains and intermediate struc tures between them. A geometrical representation of the relation ship is a regular tetrahedron. A point of this tetrahedron charac terizes the arrangement of the atoms around the central one. From the position of the point the bond distances - and possibly the bond angles - can be deduced. Experimental bond length determinations have made clear in the last few decades that the C-C bond distances vary over a relatively long range, from about 1.2 A to about 1.6 A. There were several attempts to correlate these bond distances on empirical way to different factors like double-bond 1 2 4 character, • n:-bond order,3 state of hybridization, •5 the number of adjacent bonds,6 or the overlap integrals.7 Recently ·a new empirical formula has been suggested to describe the mutual dependence of the C-C bond distances.8 The subject of this paper is the interpretation of this empirical equation. Carbon has three allotropic modifications: diamond, graphite and the not completely characterized chain form9•10 (carbynes). -
Minutes of the IUPAC Chemical Nomenclature and Structure Representation Division (VIII) Committee Meeting Boston, MA, USA, August 18, 2002
Minutes of the IUPAC Chemical Nomenclature and Structure Representation Division (VIII) Committee Meeting Boston, MA, USA, August 18, 2002 Members Present: Dr Stephen Heller, Prof Herbert Kaesz, Prof Dr Alexander Lawson, Prof G. Jeffrey Leigh, Dr Alan McNaught (President), Dr. Gerard Moss, Prof Bruce Novak, Dr Warren Powell (Secretary), Dr William Town, Dr Antony Williams Members Absent: Dr. Michael Dennis, Prof Michael Hess National representatives Present: Prof Roberto de Barros Faria (Brazil) The second meeting of the Division Committee of the IUPAC Division of Chemical Nomenclature and Structure Representation held in the Great Republic Room of the Westin Hotel in Boston, Massachusetts, USA was convened by President Alan McNaught at 9:00 a.m. on Sunday, August 18, 2002. 1.0 President McNaught welcomed the members to this meeting in Boston and offered a special welcome to the National Representative from Brazil, Prof Roberto de Barros Faria. He also noted that Dr Michael Dennis and Prof Michael Hess were unable to be with us. Each of the attendees introduced himself and provided a brief bit of background information. Housekeeping details regarding breaks and lunch were announced and an invitation to a reception from the U. S. National Committee for IUPAC on Tuesday, August 20 was noted. 2.0 The agenda as circulated was approved with the addition of a report from Dr Moss on the activity on his website. 3.0 The minutes of the Division Committee Meeting in Cambridge, UK, January 25, 2002 as posted on the Webboard (http://www.rsc.org/IUPAC8/attachments/MinutesDivCommJan2002.rtf and http://www.rsc.org/IUPAC8/attachments/MinutesDivCommJan2002.pdf) were approved with the following corrections: 3.1 The name Dr Gerard Moss should be added to the members present listing. -
Nanoporous Metal-Organic Framework Cu2(BDC)2(DABCO) As an E Cient Heterogeneous Catalyst for One-Pot Facile Synthesis of 1,2,3-T
Scientia Iranica C (2019) 26(3), 1485{1496 Sharif University of Technology Scientia Iranica Transactions C: Chemistry and Chemical Engineering http://scientiairanica.sharif.edu Nanoporous metal-organic framework Cu2(BDC)2(DABCO) as an ecient heterogeneous catalyst for one-pot facile synthesis of 1,2,3-triazole derivatives in ethanol: Evaluating antimicrobial activity of the novel derivatives H. Tourani, M.R. Naimi-Jamal, L. Panahi, and M.G. Dekamin Research Laboratory of Green Organic Synthesis & Polymers, Department of Chemistry, Iran University of Science and Technology, Tehran, P.O. Box 16846-13114, I.R. Iran. Received 6 April 2018; received in revised form 11 August 2018; accepted 31 December 2018 KEYWORDS Abstract. Solvent-free ball-milling synthesized porous metal-organic framework Cu (BDC) (DABCO) (BDC: benzene-1,4-dicarboxylic acid, DABCO: 1,4-diazabicyclo Triazoles; 2 2 [2.2.2]octane) has been proved to be a practical catalyst for facile and convenient synthesis Heterogeneous of 1,2,3-triazole derivatives via multicomponent reaction of terminal alkynes, benzyl or alkyl catalysis; halides, and sodium azide in ethanol. Avoidance of usage and handling of hazardous organic Cu-MOF; azides, using ethanol as an easily available solvent, and simple preparation and recycling Click chemistry; of the catalyst make this procedure a truly scale-up-able one. The high loading of copper Antimicrobial. ions in the catalyst leads to ecient catalytic activity and hence, its low-weight usage in reaction. The catalyst was recycled and reused several times without signi cant loss of its activity. Furthermore, novel derivatives were examined to investigate their potential antimicrobial activity via microdilution method. -
Decalin Dehydrogenation for In-Situ Hydrogen Production To
DECALIN DEHYDROGENATION FOR IN-SITU HYDROGEN PRODUCTION TO INCREASE CATALYTIC CRACKING RATE OF N-DODECANE Thesis Submitted to The School of Engineering of the UNIVERSITY OF DAYTON In Partial Fulfillment of the Requirements for The Degree of Master of Science in Chemical Engineering By Christopher Bruening Dayton, Ohio May, 2018 DECALIN DEHYDROGENATION FOR IN-SITU HYDROGEN PRODUCTION TO INCREASE CATALYTIC CRACKING RATE OF N-DODECANE Name: Bruening, Christopher Robbins APPROVED BY: Matthew J. DeWitt, Ph.D. Donald K. Phelps, Ph.D. Advisory Committee Chairman Committee Member Distinguished Research Engineer Senior Research Chemist University of Dayton Research Institute Air Force Research Laboratory Michael Elsass, Ph.D. Kevin Myers, D.Sc., P.E. Committee Member Committee Member Lecturer Professor Department of Chemical and Materials Department of Chemical and Materials Engineering Engineering Robert J. Wilkens, Ph.D., P.E. Eddy M. Rojas, Ph.D., M.A., P.E. Associate Dean for Research and Innovation Dean, School of Engineering Professor School of Engineering School of Engineering ii ABSTRACT DECALIN DEHYDROGENATION FOR IN-SITU HYDROGEN PRODUCTION TO INCREASE CATALYTIC CRACKING RATE OF N-DODECANE Name: Bruening, Christopher Robbins University of Dayton Advisor: Dr. Matthew J. DeWitt Catalytic cracking of paraffinic hydrocarbons is a widely utilized industrial process, but catalyst deactivation over time requires regeneration or replacement of the catalyst bed. A gaseous hydrogen co-feed can be used to promote hydrocracking and decrease deactivation of the catalyst due to coke formation or active site poisoning. One potential alternative approach to extend the lifetime of a cracking catalyst is to generate molecular hydrogen in-situ via catalytic dehydrogenation of a cycloparaffin. -
Dibasic Acids for Nylon Manufacture
- e Report No. 75 DIBASIC ACIDS FOR NYLON MANUFACTURE by YEN-CHEN YEN October 1971 A private report by the PROCESS ECONOMICS PROGRAM STANFORD RESEARCH INSTITUTE MENLO PARK, CALIFORNIA CONTENTS INTRODUCTION, ....................... 1 SUMMARY .......................... 3 General Aspects ...................... 3 Technical Aspects ..................... 7 INDUSTRY STATUS ...................... 15 Applications and Consumption of Sebacic Acid ........ 15 Applications and Consumption of Azelaic Acid ........ 16 Applications of Dodecanedioic and Suberic Acids ...... 16 Applications of Cyclododecatriene and Cyclooctadiene .... 17 Producers ......................... 17 Prices ........................... 18 DIBASIC ACIDS FOR MANUFACTURE OF POLYAMIDES ........ 21 CYCLOOLIGOMERIZATIONOF BUTADIENE ............. 29 Chemistry ......................... 29 Ziegler Catalyst ..................... 30 Nickel Catalyst ..................... 33 Other Catalysts ..................... 34 Co-Cyclooligomerization ................. 34 Mechanism ........................ 35 By-products and Impurities ................ 37 Review of Processes .................... 38 A Process for Manufacture of Cyclododecatriene ....... 54 Process Description ................... 54 Process Discussion .................... 60 Cost Estimates ...................... 60 A Process for Manufacture of Cyclooctadiene ........ 65 Process Description ................... 65 Process Discussion .................... 70 Cost Estimates ...................... 70 A Process for Manufacture of Cyclodecadiene -
Cubane and Triptycene As Scaffolds in the Synthesis of Porphyrin Arrays
Cubane and Triptycene as Scaffolds in the Synthesis of Porphyrin Arrays Submitted by Gemma M. Locke B.A. (Mod.) Medicinal Chemistry Trinity College Dublin, Ireland A thesis submitted to the University of Dublin, Trinity College for the degree of Doctor of Philosophy Under the Supervision of Prof. Dr. Mathias O. Senge University of Dublin, Trinity College September 2020 Declaration I declare that this thesis has not been submitted as an exercise for a degree at this or any other university and it is entirely my own work. I agree to deposit this thesis in the University’s open access institutional repository or allow the Library to do so on my behalf, subject to Irish Copyright Legislation and Trinity College Library conditions of use and acknowledgement. I consent to the examiner retaining a copy of the thesis beyond the examining period, should they so wish. Furthermore, unpublished and/or published work of others, is duly acknowledged in the text wherever included. Signed: ____________________________________________ March 2020 Trinity College Dublin ii Summary The primary aim of this research was to synthesise multichromophoric arrays that are linked through rigid isolating units with the capacity to arrange the chromophores in a linear and fixed orientation. The electronically isolated multichromophoric systems could then ultimately be tested in electron transfer studies for their applicability as photosynthesis mimics. Initially, 1,4-diethynylcubane was employed as the rigid isolating scaffold and one to two porphyrins were reacted with it in order to obtain the coupled product(s). Pd-catalysed Sonogashira cross-coupling reactions were used to try and achieve these bisporphyrin complexes. -
Polycyclic Aromatic Hydrocarbon Structure Index
NIST Special Publication 922 Polycyclic Aromatic Hydrocarbon Structure Index Lane C. Sander and Stephen A. Wise Chemical Science and Technology Laboratory National Institute of Standards and Technology Gaithersburg, MD 20899-0001 December 1997 revised August 2020 U.S. Department of Commerce William M. Daley, Secretary Technology Administration Gary R. Bachula, Acting Under Secretary for Technology National Institute of Standards and Technology Raymond G. Kammer, Director Polycyclic Aromatic Hydrocarbon Structure Index Lane C. Sander and Stephen A. Wise Chemical Science and Technology Laboratory National Institute of Standards and Technology Gaithersburg, MD 20899 This tabulation is presented as an aid in the identification of the chemical structures of polycyclic aromatic hydrocarbons (PAHs). The Structure Index consists of two parts: (1) a cross index of named PAHs listed in alphabetical order, and (2) chemical structures including ring numbering, name(s), Chemical Abstract Service (CAS) Registry numbers, chemical formulas, molecular weights, and length-to-breadth ratios (L/B) and shape descriptors of PAHs listed in order of increasing molecular weight. Where possible, synonyms (including those employing alternate and/or obsolete naming conventions) have been included. Synonyms used in the Structure Index were compiled from a variety of sources including “Polynuclear Aromatic Hydrocarbons Nomenclature Guide,” by Loening, et al. [1], “Analytical Chemistry of Polycyclic Aromatic Compounds,” by Lee et al. [2], “Calculated Molecular Properties of Polycyclic Aromatic Hydrocarbons,” by Hites and Simonsick [3], “Handbook of Polycyclic Hydrocarbons,” by J. R. Dias [4], “The Ring Index,” by Patterson and Capell [5], “CAS 12th Collective Index,” [6] and “Aldrich Structure Index” [7]. In this publication the IUPAC preferred name is shown in large or bold type. -
Conversion of Methoxy and Hydroxyl Functionalities of Phenolic Monomers Over Zeolites Rajeeva Thilakaratne Iowa State University
Chemical and Biological Engineering Publications Chemical and Biological Engineering 2016 Conversion of methoxy and hydroxyl functionalities of phenolic monomers over zeolites Rajeeva Thilakaratne Iowa State University Jean-Philippe Tessonnier Iowa State University, [email protected] Robert C. Brown Iowa State University, [email protected] Follow this and additional works at: https://lib.dr.iastate.edu/cbe_pubs Part of the Biomechanical Engineering Commons, and the Catalysis and Reaction Engineering Commons The ompc lete bibliographic information for this item can be found at https://lib.dr.iastate.edu/ cbe_pubs/328. For information on how to cite this item, please visit http://lib.dr.iastate.edu/ howtocite.html. This Article is brought to you for free and open access by the Chemical and Biological Engineering at Iowa State University Digital Repository. It has been accepted for inclusion in Chemical and Biological Engineering Publications by an authorized administrator of Iowa State University Digital Repository. For more information, please contact [email protected]. Conversion of methoxy and hydroxyl functionalities of phenolic monomers over zeolites Abstract This study investigates the mechanisms of gas phase anisole and phenol conversion over zeolite catalyst. These monomers contain methoxy and hydroxyl groups, the predominant functionalities of the phenolic products of lignin pyrolysis. The proposed reaction mechanisms for anisole and phenol are distinct, with significant differences in product distributions. The nia sole mechanism involves methenium ions in the conversion of phenol and alkylating aromatics inside zeolite pores. Phenol converts primarily to benzene and naphthalene via a ring opening reaction promoted by hydroxyl radicals. The hep nol mechanism sheds insights on how reactive bi-radicals generated from fragmented phenol aromatic rings (identified as dominant coke precursors) cyclize rapidly to produce polyaromatic hydrocarbons (PAHs). -
Nov 15, Ketene Chemistry and the Application in Synthesis by Xuan Zhou
Ketene chemistry and the application in synthesis Dong group at UT Austin Xuan Zhou Nov 14, 2013 Ketene chemistry Content • A brief history of ketene • Type of ketenes • Ketene preparation • Ketenes in synthesis Reviews about ketenes: T. T. Tidwell, Ketenes, 2nd ed., wiley interscience, Hoboken, NJ, 2006. T. T. Tidwell, Eur. J. Org. Chem. 2006, 563-576. T. T. Tidwell, Angew. Chem. Int. Ed. 2005, 44, 5778-5785. A brief history of ketene The first reported ketene: Diphenylketene Wedekind Ketene and its Dimer: N.T.M. Wilsmore, J. Chem. Soc. 1907, 91, 1938 Asymmetric reactions of ketene: H. Pracejus, Justus liebigs Ann. Chem. 1969, 722, 1-11 Bisketenes First prepared bisketenes by Wolf in 1906 O. Diels, B. Wolf, Ber. Dtsch. Chem. Ges. 1906, 39, 689-697 First observed bisketenes in 1982 G. Maier, H. P. Reisenauer, T. Sayrac, Chem. Ber. 1982, 115, 2192 Substituent effects of ketene Melvin Newman Shchukovskaya Cycloadditions of ketenes Lee Irvin Smith Derek H.R. Barton Angew. Chem. Int. Ed. 2005, 44, 5779-5785 Type of ketenes Carbon-substituted ketenes • Alkylketenes 2 3 4 • Alkenylketenes 5 6 7 • alkynylketenes and cyanoketenes 8 9 10 Type of ketenes • Arylketenes 1 2 3 • Acylketenes 4 5 6 • Imidoylketenes 7 azetinones 8 Nitrogen-substituted ketenes 1 Nitroketene Azidoketene Isocyanatoketene 2 Oxygen-substituted ketenes 3 4 5 6 Halogen-substituted ketenes 1 2 3 4 Silyl-ketenes 5 6 7 Phosphorous, sulfur, metal-substituted and bis ketenes 1 2 5 6 7 8 9 10 11 12 Ketene preparation Ketenes from ketene dimers •Pyrolysis of ketene dimer 1 2 3 4 •Photolysis -
Estimation of Enthalpy of Bio-Oil Vapor and Heat Required For
Edinburgh Research Explorer Estimation of Enthalpy of Bio-Oil Vapor and Heat Required for Pyrolysis of Biomass Citation for published version: Yang, H, Kudo, S, Kuo, H-P, Norinaga, K, Mori, A, Masek, O & Hayashi, J 2013, 'Estimation of Enthalpy of Bio-Oil Vapor and Heat Required for Pyrolysis of Biomass', Energy & Fuels, vol. 27, no. 5, pp. 2675-2686. https://doi.org/10.1021/ef400199z Digital Object Identifier (DOI): 10.1021/ef400199z Link: Link to publication record in Edinburgh Research Explorer Document Version: Early version, also known as pre-print Published In: Energy & Fuels General rights Copyright for the publications made accessible via the Edinburgh Research Explorer is retained by the author(s) and / or other copyright owners and it is a condition of accessing these publications that users recognise and abide by the legal requirements associated with these rights. Take down policy The University of Edinburgh has made every reasonable effort to ensure that Edinburgh Research Explorer content complies with UK legislation. If you believe that the public display of this file breaches copyright please contact [email protected] providing details, and we will remove access to the work immediately and investigate your claim. Download date: 04. Oct. 2021 Estimation of Enthalpy of Bio-oil Vapor and Heat Required for Pyrolysis of Biomass Hua Yang,† Shinji Kudo,§ Hsiu-Po Kuo,‡ Koyo Norinaga, ξ Aska Mori, ξ Ondřej Mašek,|| and Jun-ichiro Hayashi †, ξ, §, * †Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, -
Organometrallic Chemistry
CHE 425: ORGANOMETALLIC CHEMISTRY SOURCE: OPEN ACCESS FROM INTERNET; Striver and Atkins Inorganic Chemistry Lecturer: Prof. O. G. Adeyemi ORGANOMETALLIC CHEMISTRY Definitions: Organometallic compounds are compounds that possess one or more metal-carbon bond. The bond must be “ionic or covalent, localized or delocalized between one or more carbon atoms of an organic group or molecule and a transition, lanthanide, actinide, or main group metal atom.” Organometallic chemistry is often described as a bridge between organic and inorganic chemistry. Organometallic compounds are very important in the chemical industry, as a number of them are used as industrial catalysts and as a route to synthesizing drugs that would not have been possible using purely organic synthetic routes. Coordinative unsaturation is a term used to describe a complex that has one or more open coordination sites where another ligand can be accommodated. Coordinative unsaturation is a very important concept in organotrasition metal chemistry. Hapticity of a ligand is the number of atoms that are directly bonded to the metal centre. Hapticity is denoted with a Greek letter η (eta) and the number of bonds a ligand has with a metal centre is indicated as a superscript, thus η1, η2, η3, ηn for hapticity 1, 2, 3, and n respectively. Bridging ligands are normally preceded by μ, with a subscript to indicate the number of metal centres it bridges, e.g. μ2–CO for a CO that bridges two metal centres. Ambidentate ligands are polydentate ligands that can coordinate to the metal centre through one or more atoms. – – – For example CN can coordinate via C or N; SCN via S or N; NO2 via N or N.