Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene

Vervust, Alexander J.; Djokic, Marko R.; Merchant, Shamel S.; Carstensen, Hans-Heinrich; Long, Alan E.; Marin, Guy B.; Green, William H.; Van Geem, Kevin M.

doi:10.1021/acs.energyfuels.7b03560

Title: Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene

Journal Article · Wed Feb 07 00:00:00 EST 2018 · Energy and Fuels

DOI:https://doi.org/10.1021/acs.energyfuels.7b03560· OSTI ID:1480083

Vervust, Alexander J. ^[1]; Djokic, Marko R. ^[1]; Merchant, Shamel S. ^[2];

^[1]; Long, Alan E. ^[3];

^[1];

^[3];

^[1]

Ghent Univ., Gent (Belgium)
ExxonMobil Research and Engineering, Annandale, NJ (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

A combined experimental and kinetic modeling study is presented to improve the understanding of the formation of polycyclic aromatic hydrocarbons at pyrolysis conditions. The copyrolysis of cyclopentadiene (CPD) and ethene was studied in a continuous flow tubular reactor at a pressure of 0.17 MPa and a dilution of 1 mol CPD/1 mol ethene/10 mol N₂. The temperature was varied from 873 to 1163 K, resulting in cyclopentadiene conversions between 1 and 92%. Using an automated reaction network generator, RMG, we present an elementary step kinetic model for CPD pyrolysis that accurately predicts the initial formation of aromatic products. The model is able to reproduce the product yields measured during the pyrolysis of pure cyclopentadiene and the copyrolysis of cyclopentadiene and ethene. The addition of ethene as coreactant increases the benzene and toluene selectivity. In the absence of ethene, benzene formation is initiated by addition of a cyclopentadienyl radical to cyclopentadiene, following a complicated series of isomerizations and loss of a butadienyl radical. In the presence of ethene, the main pathway for the formation of benzene + CH₃ shifts to ethene + cyclopentadiene. Toluene formation is initiated by vinyl radical addition to cyclopentadiene. Without the addition of ethene, vinyl radicals are mainly formed by hydrogen radical addition to ethyne. As a result, when ethene is added as coreactant, vinyl radical production happens via hydrogen abstraction from ethene.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001198; SC0014901; AC02-05CH11231

OSTI ID:: 1480083

Journal Information:: Energy and Fuels, Vol. 32, Issue 3; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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References (75)

Mutagenicity of polycyclic aromatic hydrocarbons Brookes, Peter Mutation Research/Reviews in Genetic Toxicology, Vol. 39, Issue 3-4 https://doi.org/10.1016/0165-1110(77)90008-2	journal	January 1977
Mutagenicity of Polycyclic Aromatic Hydrocarbons and Amines: A Conformational Hypothesis Broyde, S.; Hingerty, B. Annals of the New York Academy of Sciences, Vol. 435, Issue 1 First Colloqu https://doi.org/10.1111/j.1749-6632.1984.tb13746.x	journal	December 1984
Tropospheric Air Pollution: Ozone, Airborne Toxics, Polycyclic Aromatic Hydrocarbons, and Particles Finlayson-Pitts, B. J. Science, Vol. 276, Issue 5315 https://doi.org/10.1126/science.276.5315.1045	journal	May 1997
A fully coupled simulation of PAH and soot growth with a population balance model Chen, Dongping; Zainuddin, Zakwan; Yapp, Edward Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.089	journal	January 2013
Relative rates of coke formation from hydrocarbons in steam cracking of naphtha. 3. Aromatic hydrocarbons Kopinke, Frank Dieter; Zimmermann, Gerhard; Reyniers, Geerd C. Industrial & Engineering Chemistry Research, Vol. 32, Issue 11 https://doi.org/10.1021/ie00023a027	journal	November 1993
The importance of fuel dissociation and propargyl + allyl association for the formation of benzene in a fuel-rich 1-hexene flame Hansen, N.; Li, W.; Law, M. E. Physical Chemistry Chemical Physics, Vol. 12, Issue 38 https://doi.org/10.1039/c0cp00241k	journal	January 2010
Unravelling combustion mechanisms through a quantitative understanding of elementary reactions Miller, James A.; Pilling, Michael J.; Troe, Jürgen Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.281	journal	January 2005
Kinetic and thermodynamic issues in the formation of aromatic compounds in flames of aliphatic fuels Miller, James A.; Melius, Carl F. Combustion and Flame, Vol. 91, Issue 1 https://doi.org/10.1016/0010-2180(92)90124-8	journal	October 1992
Pyrolytic growth of polycyclic aromatic hydrocarbons by cyclopentadienyl moieties Mulholland, James A.; Lu, Mingming; Kim, Do-Hyong Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80677-3	journal	January 2000
Reactions of allylic radicals that impact molecular weight growth kinetics Wang, Kun; Villano, Stephanie M.; Dean, Anthony M. Physical Chemistry Chemical Physics, Vol. 17, Issue 9 https://doi.org/10.1039/C4CP05308G	journal	January 2015
Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5 Georgievskii, Yuri; Miller, James A.; Klippenstein, Stephen J. Physical Chemistry Chemical Physics, Vol. 9, Issue 31 https://doi.org/10.1039/b703261g	journal	January 2007
Dissociation of C3H3I and rates for C3H3 combination at high temperatures Tranter, Robert S.; Yang, Xueliang; Kiefer, John H. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.030	journal	January 2011
Reactions between Resonance-Stabilized Radicals: Propargyl + Allyl ^† Miller, James A.; Klippenstein, Stephen J.; Georgievskii, Yuri The Journal of Physical Chemistry A, Vol. 114, Issue 14 https://doi.org/10.1021/jp910604b	journal	April 2010
Experimental and kinetic modeling study of the pyrolysis and oxidation of 1,5-hexadiene: The reactivity of allylic radicals and their role in the formation of aromatics Vermeire, Florence H.; De Bruycker, Ruben; Herbinet, Olivier Fuel, Vol. 208 https://doi.org/10.1016/j.fuel.2017.07.042	journal	November 2017
Modeling of two- and three-ring aromatics formation in the pyrolysis of toluene Matsugi, Akira; Miyoshi, Akira Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.032	journal	January 2013
Sooting behavior in temperature-controlled laminar diffusion flames Gomez, A.; Sidebotham, G.; Glassman, I. Combustion and Flame, Vol. 58, Issue 1 https://doi.org/10.1016/0010-2180(84)90077-4	journal	October 1984
The effects of equivalence ratio on the formation of polycyclic aromatic hydrocarbons and soot in premixed ethane flames Melton, Tyler R.; Inal, Fikret; Senkan, Selim M. Combustion and Flame, Vol. 121, Issue 4 https://doi.org/10.1016/S0010-2180(99)00180-7	journal	June 2000
The Determination of Bond Dissociation Energies by Pyrolytic Methods. Szwarc, M. Chemical Reviews, Vol. 47, Issue 1 https://doi.org/10.1021/cr60146a002	journal	August 1950
Cyclopentadienic compounds as intermediates in the thermal degradation of phenols. Kinetics of the thermal decomposition of cyclopentadiene Spielmann, R.; Cramers, C. A. Chromatographia, Vol. 5, Issue 12 https://doi.org/10.1007/BF02310746	journal	December 1972
Mecanismes de fragmentation pyrolytique du phenol et des cresols Cypres, R.; Bettens, B. Tetrahedron, Vol. 30, Issue 10 https://doi.org/10.1016/S0040-4020(01)97298-9	journal	January 1974
La formation de la plupart des composes aromatiques produits lors de la pyrolyse du phenol, ne fait pas intervenir le carbone porteur de la fonction hydroxyle Cypres, R.; Bettens, B. Tetrahedron, Vol. 31, Issue 4 https://doi.org/10.1016/0040-4020(75)80046-9	journal	January 1975
Rates, products, and mechanisms in the gas-phase hydrogenolysis of phenol between 922 and 1175 K Manion, Jeffrey A.; Louw, Robert The Journal of Physical Chemistry, Vol. 93, Issue 9 https://doi.org/10.1021/j100346a040	journal	May 1989
Shock Tube Study of High-Temperature Reactions of Cyclopentadiene Roy, Karin; Frank, Peter; Just, Thomas Israel Journal of Chemistry, Vol. 36, Issue 3 https://doi.org/10.1002/ijch.199600038	journal	January 1996
Kinetics of the cyclopentadiene decay and the recombination of cyclopentadienyl radicals with H-atoms: Enthalpy of formation of the cyclopentadienyl radical Roy, K.; Braun-Unkhoff, M.; Frank, P. International Journal of Chemical Kinetics, Vol. 33, Issue 12 https://doi.org/10.1002/kin.10005	journal	January 2001
Cyclopentadiene combustion in a plug flow reactor near 1150K Butler, Robert G.; Glassman, Irvin Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.05.010	journal	January 2009
Pyrolytic Hydrocarbon Growth from Cyclopentadiene Kim, Do Hyong; Mulholland, James A.; Wang, Dong The Journal of Physical Chemistry A, Vol. 114, Issue 47 https://doi.org/10.1021/jp106749k	journal	December 2010
An experimental and kinetic modeling study of cyclopentadiene pyrolysis: First growth of polycyclic aromatic hydrocarbons Djokic, Marko R.; Van Geem, Kevin M.; Cavallotti, Carlo Combustion and Flame, Vol. 161, Issue 11 https://doi.org/10.1016/j.combustflame.2014.04.013	journal	November 2014
Reactions of Allyl Radicals with Olefins Bryce, W. A.; Ruzicka, D. J. Canadian Journal of Chemistry, Vol. 38, Issue 6 https://doi.org/10.1139/v60-120	journal	June 1960
Cyclopentene decomposition in shock waves Lewis, David K.; Sarr, Michael; Keil, Mark The Journal of Physical Chemistry, Vol. 78, Issue 4 https://doi.org/10.1021/j100597a025	journal	February 1974
Detailed kinetic modeling of autocatalysis in methane pyrolysis Dean, Anthony M. The Journal of Physical Chemistry, Vol. 94, Issue 4 https://doi.org/10.1021/j100367a043	journal	February 1990
Quantitative analysis of crude and stabilized bio-oils by comprehensive two-dimensional gas-chromatography Djokic, Marko R.; Dijkmans, Thomas; Yildiz, Guray Journal of Chromatography A, Vol. 1257 https://doi.org/10.1016/j.chroma.2012.07.035	journal	September 2012
Experimental and kinetic modeling study of the oxidation of benzene Alzueta, Maria U.; Glarborg, Peter; Dam-Johansen, Kim International Journal of Chemical Kinetics, Vol. 32, Issue 8 https://doi.org/10.1002/1097-4601(2000)32:8<498::AID-KIN8>3.0.CO;2-H	journal	January 2000
Radical Chemistry in the Thermal Decomposition of Anisole and Deuterated Anisoles: An Investigation of Aromatic Growth Scheer, Adam M.; Mukarakate, Calvin; Robichaud, David J. The Journal of Physical Chemistry A, Vol. 114, Issue 34 https://doi.org/10.1021/jp102046p	journal	September 2010
The thermal decomposition of 2,5-dimethylfuran Djokic, Marko; Carstensen, Hans-Heinrich; Van Geem, Kevin M. Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.05.066	journal	January 2013
Novel aspects in the pyrolysis and oxidation of 2,5-dimethylfuran Alexandrino, Katiuska; Millera, Ángela; Bilbao, Rafael Proceedings of the Combustion Institute, Vol. 35, Issue 2 https://doi.org/10.1016/j.proci.2014.06.002	journal	January 2015
Reaction mechanisms in aromatic hydrocarbon formation involving the C5H5 cyclopentadienyl moiety Melius, Carl F.; Colvin, Michael E.; Marinov, Nick M. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80276-1	journal	January 1996
The Formation of Naphthalene, Azulene, and Fulvalene from Cyclic C ₅ Species in Combustion: An Ab Initio/RRKM Study of 9-H-Fulvalenyl (C ₅ H ₅ −C ₅ H ₄ ) Radical Rearrangements ^† Kislov, V. V.; Mebel, A. M. The Journal of Physical Chemistry A, Vol. 111, Issue 38 https://doi.org/10.1021/jp0732099	journal	September 2007
Can the C ₅ H ₅ + C ₅ H ₅ → C ₁₀ H ₁₀ → C ₁₀ H ₉ + H/C ₁₀ H ₈ + H ₂ Reaction Produce Naphthalene? An Ab Initio/RRKM Study Mebel, A. M.; Kislov, V. V. The Journal of Physical Chemistry A, Vol. 113, Issue 36 https://doi.org/10.1021/jp905931j	journal	September 2009
On the kinetics of the C5H5+C5H5 reaction Cavallotti, Carlo; Polino, Daniela Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.05.097	journal	January 2013
Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination Long, Alan E.; Merchant, Shamel S.; Vandeputte, Aäron G. Combustion and Flame, Vol. 187 https://doi.org/10.1016/j.combustflame.2017.09.008	journal	January 2018
Formation of Naphthalene, Indene, and Benzene from Cyclopentadiene Pyrolysis: A DFT Study Wang, Dong; Violi, Angela; Kim, Do Hyong The Journal of Physical Chemistry A, Vol. 110, Issue 14 https://doi.org/10.1021/jp053628a	journal	April 2006
An Ab Initio G3-Type/Statistical Theory Study of the Formation of Indene in Combustion Flames. II. The Pathways Originating from Reactions of Cyclic C ₅ SpeciesCyclopentadiene and Cyclopentadienyl Radicals Kislov, V. V.; Mebel, A. M. The Journal of Physical Chemistry A, Vol. 112, Issue 4 https://doi.org/10.1021/jp077493f	journal	January 2008
Analysis of Some Reaction Pathways Active during Cyclopentadiene Pyrolysis Cavallotti, Carlo; Polino, Daniela; Frassoldati, Alessio The Journal of Physical Chemistry A, Vol. 116, Issue 13 https://doi.org/10.1021/jp212151p	journal	March 2012
The Peculiar Kinetics of the Reaction between Acetylene and the Cyclopentadienyl Radical Fascella, Simone; Cavallotti, Carlo; Rota, Renato The Journal of Physical Chemistry A, Vol. 109, Issue 33 https://doi.org/10.1021/jp051508x	journal	August 2005
Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene-doped methane flames: Flame modeling, benzene and styrene formation Sharma, Sandeep; Harper, Michael R.; Green, William H. Combustion and Flame, Vol. 157, Issue 7 https://doi.org/10.1016/j.combustflame.2010.02.012	journal	July 2010
The kinetic modeling of soot precursors in ethylene flames Faravelli, Tiziano; Goldaniga, Alessandro; Ranzi, Eliseo Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80556-0	journal	January 1998
Detailed prediction of olefin yields from hydrocarbon pyrolysis through a fundamental simulation model (SPYRO) Dente, M.; Ranzi, E.; Goossens, A. G. Computers & Chemical Engineering, Vol. 3, Issue 1-4 https://doi.org/10.1016/0098-1354(79)80013-7	journal	January 1979
Fundamentally-based kinetic model for propene pyrolysis Wang, Kun; Villano, Stephanie M.; Dean, Anthony M. Combustion and Flame, Vol. 162, Issue 12 https://doi.org/10.1016/j.combustflame.2015.08.012	journal	December 2015
Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels Ranzi, E.; Frassoldati, A.; Grana, R. Progress in Energy and Combustion Science, Vol. 38, Issue 4 https://doi.org/10.1016/j.pecs.2012.03.004	journal	August 2012
Study of the Formation of the First Aromatic Rings in the Pyrolysis of Cyclopentene Herbinet, Olivier; Rodriguez, Anne; Husson, Benoit The Journal of Physical Chemistry A, Vol. 120, Issue 5 https://doi.org/10.1021/acs.jpca.5b09203	journal	December 2015
Kinetic Modeling of Ethane Pyrolysis at High Conversion Xu, Chen; Al Shoaibi, Ahmed Sultan; Wang, Chenguang The Journal of Physical Chemistry A, Vol. 115, Issue 38 https://doi.org/10.1021/jp206503d	journal	September 2011
Group additive modeling of cyclopentane pyrolysis Khandavilli, Muralikrishna V.; Vermeire, Florence H.; Van de Vijver, Ruben Journal of Analytical and Applied Pyrolysis, Vol. 128 https://doi.org/10.1016/j.jaap.2017.08.005	journal	November 2017
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms Gao, Connie W.; Allen, Joshua W.; Green, William H. Computer Physics Communications, Vol. 203 https://doi.org/10.1016/j.cpc.2016.02.013	journal	June 2016
Genesys: Kinetic model construction using chemo-informatics Vandewiele, Nick M.; Van Geem, Kevin M.; Reyniers, Marie-Françoise Chemical Engineering Journal, Vol. 207-208 https://doi.org/10.1016/j.cej.2012.07.014	journal	October 2012
Automatic Mechanism and Kinetic Model Generation for Gas- and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges: AUTOMATIC MECHANISM GENERATION FOR GAS- AND SOLUTION-PHASE PROCESSES Van de Vijver, Ruben; Vandewiele, Nick M.; Bhoorasingh, Pierre L. International Journal of Chemical Kinetics, Vol. 47, Issue 4 https://doi.org/10.1002/kin.20902	journal	January 2015
Quantitative Aspects of Comprehensive Two-Dimensional Gas Chromatography (GC×GC) Beens, Jan; Boelens, Hans; Tijssen, Robert Journal of High Resolution Chromatography, Vol. 21, Issue 1 https://doi.org/10.1002/(SICI)1521-4168(19980101)21:1<47::AID-JHRC47>3.0.CO;2-5	journal	January 1998
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene Li, Yang; Zhou, Chong-Wen; Somers, Kieran P. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.05.052	journal	January 2017
A comprehensive experimental and modeling study of isobutene oxidation Zhou, Chong-Wen; Li, Yang; O'Connor, Eoin Combustion and Flame, Vol. 167 https://doi.org/10.1016/j.combustflame.2016.01.021	journal	May 2016
A detailed chemical kinetic modeling, ignition delay time and jet-stirred reactor study of methanol oxidation Burke, Ultan; Metcalfe, Wayne K.; Burke, Sinead M. Combustion and Flame, Vol. 165 https://doi.org/10.1016/j.combustflame.2015.11.004	journal	March 2016
An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors Burke, Sinéad M.; Metcalfe, Wayne; Herbinet, Olivier Combustion and Flame, Vol. 161, Issue 11 https://doi.org/10.1016/j.combustflame.2014.05.010	journal	November 2014
An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements Burke, Sinéad M.; Burke, Ultan; Mc Donagh, Reuben Combustion and Flame, Vol. 162, Issue 2 https://doi.org/10.1016/j.combustflame.2014.07.032	journal	February 2015
A Hierarchical and Comparative Kinetic Modeling Study of C ₁ − C ₂ Hydrocarbon and Oxygenated Fuels : KINETIC STUDY OF C Metcalfe, Wayne K.; Burke, Sinéad M.; Ahmed, Syed S. International Journal of Chemical Kinetics, Vol. 45, Issue 10 https://doi.org/10.1002/kin.20802	journal	August 2013
An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures Kéromnès, Alan; Metcalfe, Wayne K.; Heufer, Karl A. Combustion and Flame, Vol. 160, Issue 6 https://doi.org/10.1016/j.combustflame.2013.01.001	journal	June 2013
Rate-Based Construction of Kinetic Models for Complex Systems Susnow, Roberta G.; Dean, Anthony M.; Green, William H. The Journal of Physical Chemistry A, Vol. 101, Issue 20 https://doi.org/10.1021/jp9637690	journal	May 1997
Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties Benson, Sidney W.; Buss, Jerry H. The Journal of Chemical Physics, Vol. 29, Issue 3 https://doi.org/10.1063/1.1744539	journal	September 1958
Automatic reaction network generation using RMG for steam cracking of n-hexane Van Geem, Kevin M.; Reyniers, Marie-Francoise; Marin, Guy B. AIChE Journal, Vol. 52, Issue 2 https://doi.org/10.1002/aic.10655	journal	January 2006
Comprehensive reaction mechanism for n-butanol pyrolysis and combustion Harper, Michael R.; Van Geem, Kevin M.; Pyl, Steven P. Combustion and Flame, Vol. 158, Issue 1 https://doi.org/10.1016/j.combustflame.2010.06.002	journal	January 2011
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W. The Journal of Chemical Physics, Vol. 110, Issue 6 https://doi.org/10.1063/1.477924	journal	February 1999
A complete basis set model chemistry. VII. Use of the minimum population localization method Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W. The Journal of Chemical Physics, Vol. 112, Issue 15 https://doi.org/10.1063/1.481224	journal	April 2000
Group Additive Values for the Gas Phase Standard Enthalpy of Formation of Hydrocarbons and Hydrocarbon Radicals Sabbe, Maarten K.; Saeys, Mark; Reyniers, Marie-Françoise The Journal of Physical Chemistry A, Vol. 109, Issue 33 https://doi.org/10.1021/jp050484r	journal	August 2005
The Penetration of a Potential Barrier by Electrons Eckart, Carl Physical Review, Vol. 35, Issue 11 https://doi.org/10.1103/PhysRev.35.1303	journal	June 1930
Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation I. Rigid Frame with Attached Tops Pitzer, Kenneth S.; Gwinn, William D. The Journal of Chemical Physics, Vol. 10, Issue 7 https://doi.org/10.1063/1.1723744	journal	July 1942
Molpro: a general-purpose quantum chemistry program package: Molpro Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.82	journal	July 2011
Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process:ab initio MO/statistical theory study Moskaleva, L. V.; Lin, M. C. Journal of Computational Chemistry, Vol. 21, Issue 6 https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<415::AID-JCC1>3.0.CO;2-6	journal	April 2000
Thermal decomposition reaction and a comprehensive kinetic model of dimethyl ether Zhao, Zhenwei; Chaos, Marcos; Kazakov, Andrei International Journal of Chemical Kinetics, Vol. 40, Issue 1 https://doi.org/10.1002/kin.20285	journal	January 2008

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