Formation of fulvene in the reaction of C2H with 1,3-butadiene

Lockyear, Jessica F.; Fournier, Martin; Sims, Ian R.; Guillemin, Jean-Claude; Taatjes, Craig A.; Osborn, David L.; Leone, Stephen R.

doi:10.1016/j.ijms.2014.08.025

Title: Formation of fulvene in the reaction of C2H with 1,3-butadiene

Journal Article · Sun Feb 01 00:00:00 EST 2015 · International Journal of Mass Spectrometry

DOI:https://doi.org/10.1016/j.ijms.2014.08.025· OSTI ID:1254026

Lockyear, Jessica F.;

; Sims, Ian R.; Guillemin, Jean-Claude; Taatjes, Craig A.; Osborn, David L.; Leone, Stephen R.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC03-76SF0098; AC04-94AL85000; AC02-05CH11231

OSTI ID:: 1254026

Journal Information:: International Journal of Mass Spectrometry, Journal Name: International Journal of Mass Spectrometry Vol. 378 Journal Issue: C; ISSN 1387-3806

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

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Cited by: 15 works

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References (59)

Direct detection of polyynes formation from the reaction of ethynyl radical (C ₂ H) with propyne (CH ₃ –CCH) and allene (CH ₂ CCH ₂ ) Goulay, Fabien; Osborn, David L.; Taatjes, Craig A. Phys. Chem. Chem. Phys., Vol. 9, Issue 31 https://doi.org/10.1039/B614502G	journal	January 2007
The 213.8-nm photochemistry of gaseous 1,3-butadiene and the structure of some C3H3 radicals Collin, Guy J.; Deslauriers, Helene.; De Mare, George R. The Journal of Physical Chemistry, Vol. 94, Issue 1 https://doi.org/10.1021/j100364a020	journal	January 1990
Aromatic and Polycyclic Aromatic Hydrocarbon Formation in a Laminar Premixed n-Butane Flame Marinov, Nick M.; Pitz, William J.; Westbrook, Charles K. Combustion and Flame, Vol. 114, Issue 1-2 https://doi.org/10.1016/S0010-2180(97)00275-7	journal	July 1998
Reaction mechanism of the homogeneous thermal decomposition of acetylene Tanzawa, T.; Gardiner, W. C. The Journal of Physical Chemistry, Vol. 84, Issue 3 https://doi.org/10.1021/j100440a002	journal	February 1980
Mass‐Spectrometric Investigation of the Primary Processes in the Photodissociation of 1,3‐Butadiene Bergmann, K.; Demtröder, W. The Journal of Chemical Physics, Vol. 48, Issue 1 https://doi.org/10.1063/1.1667897	journal	January 1968
Formation and distribution of benzene on Titan Vuitton, V.; Yelle, R. V.; Cui, J. Journal of Geophysical Research, Vol. 113, Issue E5 https://doi.org/10.1029/2007JE002997	journal	January 2008
Formation of Nitriles in the Interstellar Medium via Reactions of Cyano Radicals, CN( X ² Σ ⁺ ), with Unsaturated Hydrocarbons Balucani, N.; Asvany, O.; Huang, L. C. L. The Astrophysical Journal, Vol. 545, Issue 2 https://doi.org/10.1086/317848	journal	December 2000
Direct detection of pyridine formation by the reaction of CH (CD) with pyrrole: a ring expansion reaction Soorkia, Satchin; Taatjes, Craig A.; Osborn, David L. Physical Chemistry Chemical Physics, Vol. 12, Issue 31 https://doi.org/10.1039/c002135k	journal	January 2010
A complete basis set model chemistry. V. Extensions to six or more heavy atoms Ochterski, Joseph W.; Petersson, G. A.; Montgomery, J. A. The Journal of Chemical Physics, Vol. 104, Issue 7 https://doi.org/10.1063/1.470985	journal	February 1996
Airfoil sampling of a pulsed Laval beam with tunable vacuum ultraviolet synchrotron ionization quadrupole mass spectrometry: Application to low-temperature kinetics and product detection Soorkia, Satchin; Liu, Chen-Lin; Savee, John D. Review of Scientific Instruments, Vol. 82, Issue 12 https://doi.org/10.1063/1.3669537	journal	December 2011
Reaction Rate and Isomer-Specific Product Branching Ratios of C ₂ H + C ₄ H ₈ : 1-Butene, cis -2-Butene, trans -2-Butene, and Isobutene at 79 K Bouwman, Jordy; Fournier, Martin; Sims, Ian R. The Journal of Physical Chemistry A, Vol. 117, Issue 24 https://doi.org/10.1021/jp403637t	journal	June 2013
Vacuum-ultraviolet photolysis of the C4H6 isomers. I. 1,3-Butadiene Doepker, Richard D. The Journal of Physical Chemistry, Vol. 72, Issue 12 https://doi.org/10.1021/j100858a016	journal	November 1968
Exploring formation pathways of aromatic compounds in laboratory-based model flames of aliphatic fuels Hansen, N.; Miller, J. A.; Klippenstein, S. J. Combustion, Explosion, and Shock Waves, Vol. 48, Issue 5 https://doi.org/10.1134/S0010508212050024	journal	September 2012
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems Barone, Vincenzo; Bloino, Julien; Biczysko, Malgorzata Journal of Chemical Theory and Computation, Vol. 5, Issue 3 https://doi.org/10.1021/ct8004744	journal	February 2009
Photochemical and Discharge-Driven Pathways to Aromatic Products from 1,3-Butadiene Newby, Josh J.; Stearns, Jaime A.; Liu, Ching-Ping The Journal of Physical Chemistry A, Vol. 111, Issue 43 https://doi.org/10.1021/jp0752567	journal	November 2007
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
Reaction of the C ₂ H Radical with 1-Butyne (C ₄ H ₆ ): Low-Temperature Kinetics and Isomer-Specific Product Detection ^† Soorkia, Satchin; Trevitt, Adam J.; Selby, Talitha M. The Journal of Physical Chemistry A, Vol. 114, Issue 9 https://doi.org/10.1021/jp911132r	journal	March 2010
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
Current state of modeling the photochemistry of Titan's mutually dependent atmosphere and ionosphere Wilson, E. H. Journal of Geophysical Research, Vol. 109, Issue E6 https://doi.org/10.1029/2003JE002181	journal	January 2004
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
Reactions of the ethynyl radical. Part 1.—Hydrogen abstraction from alkanes Tarr, A. M.; Strausz, O. P.; Gunning, H. E. Trans. Faraday Soc., Vol. 61, Issue 0 https://doi.org/10.1039/TF9656101946	journal	January 1965
Formation mechanisms of aromatic compounds in aliphatic flames Cole, J. A.; Bittner, J. D.; Longwell, J. P. Combustion and Flame, Vol. 56, Issue 1 https://doi.org/10.1016/0010-2180(84)90005-1	journal	April 1984
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
Chemistry of Molecular Growth Processes in Flames Smyth, K. C.; Miller, J. H. Science, Vol. 236, Issue 4808 https://doi.org/10.1126/science.236.4808.1540	journal	June 1987
Forming benzene in flames by chemically activated isomerization Westmoreland, Phillip R.; Dean, Anthony M.; Howard, Jack B. The Journal of Physical Chemistry, Vol. 93, Issue 25 https://doi.org/10.1021/j100362a008	journal	December 1989
Ethynyl (C ₂ H) in Massive Star formation: Tracing the Initial Conditions? Beuther, H.; Semenov, D.; Henning, Th. The Astrophysical Journal, Vol. 675, Issue 1 https://doi.org/10.1086/533412	journal	February 2008
Detection of pentatetraene by reaction of the ethynyl radical (C2H) with allene (CH2CCH2) at room temperature Goulay, Fabien; Soorkia, Satchin; Meloni, Giovanni Physical Chemistry Chemical Physics, Vol. 13, Issue 46 https://doi.org/10.1039/c1cp22609f	journal	January 2011
Absolute photoionization cross-section of the propargyl radical Savee, John D.; Soorkia, Satchin; Welz, Oliver The Journal of Chemical Physics, Vol. 136, Issue 13 https://doi.org/10.1063/1.3698282	journal	April 2012
Photoionization cross sections for reaction intermediates in hydrocarbon combustion Cool, Terrill A.; Wang, Juan; Nakajima, Koichi International Journal of Mass Spectrometry, Vol. 247, Issue 1-3 https://doi.org/10.1016/j.ijms.2005.08.018	journal	December 2005
255. The oxidation of chloroacetylene and bromoacetylene Bashford, L. A.; Emeléus, H. J.; Briscoe, H. V. A. J. Chem. Soc., Vol. 0, Issue 0 https://doi.org/10.1039/JR9380001358	journal	January 1938
[ITAL]Infrared Space Observatory's[/ITAL] Discovery of C[TINF]4[/TINF]H[TINF]2[/TINF], C[TINF]6[/TINF]H[TINF]2[/TINF], and Benzene in CRL 618 Cernicharo, José; Heras, Ana M.; Tielens, A. G. G. M. The Astrophysical Journal, Vol. 546, Issue 2 https://doi.org/10.1086/318871	journal	January 2001
Reactions of the ethynyl radical. Part 2.—With alkenes Tarr, A. M.; Strausz, O. P.; Gunning, H. E. Trans. Faraday Soc., Vol. 62, Issue 0 https://doi.org/10.1039/TF9666201221	journal	January 1966
Bimolecular Rate Constant and Product Branching Ratio Measurements for the Reaction of C ₂ H with Ethene and Propene at 79 K Bouwman, Jordy; Goulay, Fabien; Leone, Stephen R. The Journal of Physical Chemistry A, Vol. 116, Issue 15 https://doi.org/10.1021/jp301015b	journal	April 2012
Formation of benzene in the interstellar medium Jones, B. M.; Zhang, F.; Kaiser, R. I. Proceedings of the National Academy of Sciences, Vol. 108, Issue 2 https://doi.org/10.1073/pnas.1012468108	journal	December 2010
The multiplexed chemical kinetic photoionization mass spectrometer: A new approach to isomer-resolved chemical kinetics Osborn, David L.; Zou, Peng; Johnsen, Howard Review of Scientific Instruments, Vol. 79, Issue 10 https://doi.org/10.1063/1.3000004	journal	October 2008
Kinetic modeling of gasoline surrogate components and mixtures under engine conditions Mehl, Marco; Pitz, William J.; Westbrook, Charles K. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.027	journal	January 2011
Isomeric Product Distributions from the Self-Reaction of Propargyl Radicals Tang, Weiyong; Tranter, Robert S.; Brezinsky, Kenneth The Journal of Physical Chemistry A, Vol. 109, Issue 27 https://doi.org/10.1021/jp050640u	journal	July 2005
The rich Circumstellar Chemistry of smp lmc 11 Malek, S. E.; Cami, J.; Bernard-Salas, J. The Astrophysical Journal, Vol. 744, Issue 1 https://doi.org/10.1088/0004-637X/744/1/16	journal	December 2011
An ab initio/RRKM study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with 1,2-butadiene Jamal, Adeel; Mebel, Alexander M. Chemical Physics Letters, Vol. 518 https://doi.org/10.1016/j.cplett.2011.10.064	journal	December 2011
The chemistry of protoplanetary nebulae Woods, P. M.; Millar, T. J.; Herbst, E. Astronomy & Astrophysics, Vol. 402, Issue 1 https://doi.org/10.1051/0004-6361:20030215	journal	April 2003
Rate constants for the reactions of CN with hydrocarbons at low and ultra-low temperatures Sims, Ian R.; Queffelec, Jean-Louis; Travers, Daniel Chemical Physics Letters, Vol. 211, Issue 4-5 https://doi.org/10.1016/0009-2614(93)87091-G	journal	August 1993
The ethynyl radical C2H - A new interstellar molecule Tucker, K. D.; Kutner, M. L.; Thaddeus, P. The Astrophysical Journal, Vol. 193 https://doi.org/10.1086/181646	journal	October 1974
Reactions of ethynyl radicals as a source of C4 and C5 hydrocarbons in Titan's atmosphere Stahl, F.; Schleyer, P. v. R.; Schaefer III, H. F. Planetary and Space Science, Vol. 50, Issue 7-8 https://doi.org/10.1016/S0032-0633(02)00014-4	journal	June 2002
The association reaction between C2H and 1-butyne: a computational chemical kinetics study Mandal, Debasish; Mondal, Bhaskar; Das, Abhijit K. Physical Chemistry Chemical Physics, Vol. 13, Issue 10 https://doi.org/10.1039/c0cp02368j	journal	January 2011
A CROSSED MOLECULAR BEAM, LOW-TEMPERATURE KINETICS, AND THEORETICAL INVESTIGATION OF THE REACTION OF THE CYANO RADICAL (CN) WITH 1,3-BUTADIENE (C ₄ H ₆ ). A ROUTE TO COMPLEX NITROGEN-BEARING MOLECULES IN LOW-TEMPERATURE EXTRATERRESTRIAL ENVIRONMENTS Morales, Sébastien B.; Bennett, Christopher J.; Le Picard, Sébastien D. The Astrophysical Journal, Vol. 742, Issue 1 https://doi.org/10.1088/0004-637X/742/1/26	journal	November 2011
Mechanisms for the formation of benzene in the atmosphere of Titan: FORMATION OF BENZENE IN TITAN'S ATMOSPHERE Wilson, E. H.; Atreya, S. K.; Coustenis, A. Journal of Geophysical Research: Planets, Vol. 108, Issue E2 https://doi.org/10.1029/2002JE001896	journal	February 2003
Photoionization of CH ₃ OH, CD ₃ OH, and CH ₃ OD: Dissociative ionization mechanisms and ionic structures Berkowitz, J. The Journal of Chemical Physics, Vol. 69, Issue 7 https://doi.org/10.1063/1.436995	journal	October 1978
The Recombination of Propargyl Radicals and Other Reactions on a C ₆ H ₆ Potential Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 107, Issue 39 https://doi.org/10.1021/jp030375h	journal	October 2003
Reactions of C ₂ H with 1- and 2-Butynes: An Ab Initio/RRKM Study of the Reaction Mechanism and Product Branching Ratios Jamal, Adeel; Mebel, Alexander M. The Journal of Physical Chemistry A, Vol. 115, Issue 11 https://doi.org/10.1021/jp111521j	journal	March 2011
The Abundances of Polyacetylenes Toward Crl618 Fonfría, J. P.; Cernicharo, J.; Richter, M. J. The Astrophysical Journal, Vol. 728, Issue 1 https://doi.org/10.1088/0004-637X/728/1/43	journal	January 2011
Simple models for the calculation of photoionization and electron impact ionization cross sections of polyatomic molecules Bobeldijk, M.; van der Zande, W. J.; Kistemaker, P. G. Chemical Physics, Vol. 179, Issue 2 https://doi.org/10.1016/0301-0104(93)E0376-7	journal	January 1994
The chemistry in circumstellar envelopes of evolved stars: Following the origin of the elements to the origin of life Ziurys, L. M. Proceedings of the National Academy of Sciences, Vol. 103, Issue 33 https://doi.org/10.1073/pnas.0602277103	journal	August 2006
A crossed molecular beams study of the reaction of the ethynyl radical (C2H(X2Σ+)) with allene (H2CCCH2(X1A1)) Zhang, Fangtong; Kim, Seol; Kaiser, Ralf I. Physical Chemistry Chemical Physics, Vol. 11, Issue 23 https://doi.org/10.1039/b822366a	journal	January 2009
Neutral–neutral reactions at the temperatures of interstellar clouds Rate coefficients for reactions of C2H radicals with O2, C2H2, C2H4 and C3H6 down to 15 K Chastaing, Delphine; James, Philip L.; Sims, Ian R. Faraday Discussions, Vol. 109 https://doi.org/10.1039/a800495a	journal	January 1998
Photofragment Translational Spectroscopy of 1,3-Butadiene and 1,3-Butadiene-1,1,4,4- d ₄ at 193 nm Robinson, Jason C.; Harris, Sean A.; Sun, Weizhong Journal of the American Chemical Society, Vol. 124, Issue 34 https://doi.org/10.1021/ja0127281	journal	August 2002
Probing ultrafast dynamics with time-resolved multi-dimensional coincidence imaging: butadiene Hockett, Paul; Ripani, Enrico; Rytwinski, Andrew Journal of Modern Optics, Vol. 60, Issue 17 https://doi.org/10.1080/09500340.2013.801525	journal	October 2013
Pressure and Temperature Effects on Product Channels of the Propargyl (HC⋮CCH ₂ ) Combination Reaction and the Formation of the “First Ring” Howe, Pui-Teng; Fahr, Askar The Journal of Physical Chemistry A, Vol. 107, Issue 45 https://doi.org/10.1021/jp0307497	journal	November 2003
A comprehensive chemical kinetic combustion model for the four butanol isomers Sarathy, S. Mani; Vranckx, Stijn; Yasunaga, Kenji Combustion and Flame, Vol. 159, Issue 6 https://doi.org/10.1016/j.combustflame.2011.12.017	journal	June 2012
The Dipole Moments of Fulvene and Azulene Wheland, G. W.; Mann, D. E. The Journal of Chemical Physics, Vol. 17, Issue 3 https://doi.org/10.1063/1.1747237	journal	March 1949

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