Reactivity of the Indenyl Radical (C9H7) with Acetylene (C2H2) and Vinylacetylene (C4H4)

Zhao, Long; Prendergast, Matthew B.; Kaiser, Ralf. I.; Xu, Bo; Lu, Wenchao; Ablikim, Utuq; Ahmed, Musahid; Oleinikov, Artem D.; Azyazov, Valeriy N.; Mebel, Alexander M.; Howlader, A. Hasan; Wnuk, Stanislaw F.

doi:10.1002/cphc.201900052

Reactivity of the Indenyl Radical (C₉H₇) with Acetylene (C₂H₂) and Vinylacetylene (C₄H₄)

Journal Article · Tue Apr 02 00:00:00 EDT 2019 · ChemPhysChem

DOI:https://doi.org/10.1002/cphc.201900052· OSTI ID:1603099

Zhao, Long ^[1]; Prendergast, Matthew B. ^[2]; ^[2]; Xu, Bo ^[3]; Lu, Wenchao ^[3]; Ablikim, Utuq ^[3]; Ahmed, Musahid ^[3]; Oleinikov, Artem D. ^[4]; Azyazov, Valeriy N. ^[4]; Mebel, Alexander M. ^[5]; Howlader, A. Hasan ^[6]; Wnuk, Stanislaw F. ^[6]

Univ. of Hawaii at Manoa, Honolulu, HI (United States). Dept. of Chemistry; University of Hawaii at Manoa
Univ. of Hawaii at Manoa, Honolulu, HI (United States). Dept. of Chemistry
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Samara National Research Univ. (Russia)
Samara National Research Univ. (Russia); Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry
Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry

The reactions of the indenyl radicals with acetylene (C₂H₂) and vinylacetylene (C₄H₄) is studied in a hot chemical reactor coupled to synchrotron based vacuum ultraviolet ionization mass spectrometry. These experimental results are combined with theory to reveal that the resonantly stabilized and thermodynamically most stable 1-indenyl radical (C₉H₇$$^\bullet$$) is always formed in the pyrolysis of 1-, 2-, 6-, and 7-bromoindenes at 1500 K. The 1-indenyl radical reacts with acetylene yielding 1-ethynylindene plus atomic hydrogen, rather than adding a second acetylene molecule and leading to ring closure and formation of fluorene as observed in other reaction mechanisms such as the hydrogen abstraction acetylene addition or hydrogen abstraction vinylacetylene addition pathways. While this reaction mechanism is analogous to the bimolecular reaction between the phenyl radical (C₆H₅$$^\bullet$$) and acetylene forming phenylacetylene (C₆H₅CCH), the 1-indenyl+acetylene→1-ethynylindene+hydrogen reaction is highly endoergic (114 kJ mol^-1) and slow, contrary to the exoergic (-38 kJ mol^-1) and faster phenyl+acetylene→phenylacetylene+hydrogen reaction. In a similar manner, no ring closure leading to fluorene formation was observed in the reaction of 1-indenyl radical with vinylacetylene. Finally, these experimental results are explained through rate constant calculations based on theoretically derived potential energy surfaces.

View Accepted Manuscript (DOE)

Research Organization:: Florida International Univ., Miami, FL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of Hawaii, Honolulu, HI (United States)

Sponsoring Organization:: Ministry of Higher Education and Science of the Russian Federation; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231; FG02-03ER15411; FG02-04ER15570

OSTI ID:: 1603099

Alternate ID(s):: OSTI ID: 1507601
OSTI ID: 1608269

Journal Information:: ChemPhysChem, Journal Name: ChemPhysChem Journal Issue: 11 Vol. 20; ISSN 1439-4235

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

References (77)

Detailed kinetics of cyclopentadiene decomposition studied in a shock tube Burcat, Alexander; Dvinyaninov, Michael International Journal of Chemical Kinetics, Vol. 29, Issue 7 https://doi.org/10.1002/(SICI)1097-4601(1997)29:7<505::AID-KIN4>3.0.CO;2-Y	journal	January 1997
2-Vinyliden-2H-inden Schulz, Reinhard; Schweig, Armin; Wentrup, Curt Angewandte Chemie, Vol. 92, Issue 10 https://doi.org/10.1002/ange.19800921019	journal	October 1980
Crossed-Molecular-Beam Study on the Formation of Phenylacetylene from Phenyl Radicals and Acetylene Gu, Xibin; Zhang, Fangtong; Guo, Ying Angewandte Chemie, Vol. 119, Issue 36 https://doi.org/10.1002/ange.200701890	journal	September 2007
Hydrogen Abstraction/Acetylene Addition Revealed Parker, Dorian S. N.; Kaiser, Ralf I.; Troy, Tyler P. Angewandte Chemie, Vol. 126, Issue 30 https://doi.org/10.1002/ange.201404537	journal	June 2014
Unexpected Chemistry from the Reaction of Naphthyl and Acetylene at Combustion-Like Temperatures Parker, Dorian S. N.; Kaiser, Ralf. I.; Bandyopadhyay, Biswajit Angewandte Chemie, Vol. 127, Issue 18 https://doi.org/10.1002/ange.201411987	journal	March 2015
2-Vinylidene-2H-indene Schulz, Reinhard; Schweig, Armin; Wentrup, Curt Angewandte Chemie International Edition in English, Vol. 19, Issue 10 https://doi.org/10.1002/anie.198008211	journal	October 1980
Crossed-Molecular-Beam Study on the Formation of Phenylacetylene from Phenyl Radicals and Acetylene Gu, Xibin; Zhang, Fangtong; Guo, Ying Angewandte Chemie International Edition, Vol. 46, Issue 36 https://doi.org/10.1002/anie.200701890	journal	September 2007
Hydrogen Abstraction/Acetylene Addition Revealed Parker, Dorian S. N.; Kaiser, Ralf I.; Troy, Tyler P. Angewandte Chemie International Edition, Vol. 53, Issue 30 https://doi.org/10.1002/anie.201404537	journal	June 2014
Unexpected Chemistry from the Reaction of Naphthyl and Acetylene at Combustion-Like Temperatures Parker, Dorian S. N.; Kaiser, Ralf. I.; Bandyopadhyay, Biswajit Angewandte Chemie International Edition, Vol. 54, Issue 18 https://doi.org/10.1002/anie.201411987	journal	March 2015
Indene Formation under Single-Collision Conditions from the Reaction of Phenyl Radicals with Allene and Methylacetylene-A Crossed Molecular Beam and Ab Initio Study Parker, Dr Dorian S. N.; Zhang, Dr Fangtong; Kaiser, Dr Ralf I. Chemistry - An Asian Journal, Vol. 6, Issue 11 https://doi.org/10.1002/asia.201100535	journal	September 2011
A Combined Experimental and Computational Study on the Ionization Energies of the Cyclic and Linear C3H Isomers Kaiser, Ralf I.; Belau, Leonid; Leone, Stephen R. ChemPhysChem, Vol. 8, Issue 8 https://doi.org/10.1002/cphc.200700109	journal	June 2007
Selective Formation of Indene through the Reaction of Benzyl Radicals with Acetylene Parker, Dorian S. N.; Kaiser, Ralf. I.; Kostko, Oleg ChemPhysChem, Vol. 16, Issue 10 https://doi.org/10.1002/cphc.201500313	journal	April 2015
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
Gaussian-3 theory using coupled cluster energies Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. Chemical Physics Letters, Vol. 314, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)01126-4	journal	November 1999
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
Fuel-rich flame chemistry in low-pressure cyclopentene flames Lamprecht, A.; Atakan, B.; Kohse-Höinghaus, K. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80584-6	journal	January 2000
The effects of equivalence ratio on the formation of polycyclic aromatic hydrocarbons and soot in premixed methane flames Melton, Tyler R.; Vincitore, Antonio M.; Senkan, Selim M. Symposium (International) on Combustion, Vol. 27, Issue 2 https://doi.org/10.1016/S0082-0784(98)80001-5	journal	January 1998
Thermal decomposition of indene. Experimental results and kinetic modeling Laskin, Alexander; Lifshitz, Assa Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80418-9	journal	January 1998
Chemical kinetic modeling of a methane opposed-flow diffusion flame and comparison to experiments Marinov, N. M.; Pitz, W. J.; Westbrook, C. K. Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80452-9	journal	January 1998
Identification of combustion intermediates in isomeric fuel-rich premixed butanol–oxygen flames at low pressure Yang, B.; Oswald, P.; Li, Y. Combustion and Flame, Vol. 148, Issue 4 https://doi.org/10.1016/j.combustflame.2006.12.001	journal	March 2007
Formation of small PAHs in laminar premixed low-pressure propene and cyclopentene flames: Experiment and modeling Kamphus, Michael; Braun-Unkhoff, Marina; Kohse-Höinghaus, Katharina Combustion and Flame, Vol. 152, Issue 1-2 https://doi.org/10.1016/j.combustflame.2007.09.005	journal	January 2008
An experimental and theoretical study of toluene pyrolysis with tunable synchrotron VUV photoionization and molecular-beam mass spectrometry Zhang, Taichang; Zhang, Lidong; Hong, Xin Combustion and Flame, Vol. 156, Issue 11 https://doi.org/10.1016/j.combustflame.2009.06.001	journal	November 2009
Investigation on fuel-rich premixed flames of monocyclic aromatic hydrocarbons: Part I. Intermediate identification and mass spectrometric analysis Li, Yuyang; Zhang, Lidong; Yuan, Tao Combustion and Flame, Vol. 157, Issue 1 https://doi.org/10.1016/j.combustflame.2009.07.021	journal	January 2010
Kinetic modeling study of toluene pyrolysis at low pressure Zhang, Lidong; Cai, Jianghuai; Zhang, Taichang Combustion and Flame, Vol. 157, Issue 9 https://doi.org/10.1016/j.combustflame.2010.04.002	journal	September 2010
Combustion of butanol isomers – A detailed molecular beam mass spectrometry investigation of their flame chemistry Oßwald, Patrick; Güldenberg, Hanna; Kohse-Höinghaus, Katharina Combustion and Flame, Vol. 158, Issue 1 https://doi.org/10.1016/j.combustflame.2010.06.003	journal	January 2011
Comparative study on the growth mechanisms of PAHs Shukla, Bikau; Koshi, Mitsuo Combustion and Flame, Vol. 158, Issue 2 https://doi.org/10.1016/j.combustflame.2010.09.012	journal	February 2011
Soot formation characteristics and PAH formation process in a micro flow reactor with a controlled temperature profile Nakamura, Hisashi; Tanimoto, Ryu; Tezuka, Takuya Combustion and Flame, Vol. 161, Issue 2 https://doi.org/10.1016/j.combustflame.2013.09.004	journal	February 2014
On the ionization energies of C4H3 isomers Kaiser, Ralf I.; Mebel, Alexander; Kostko, Oleg Chemical Physics Letters, Vol. 485, Issue 4-6 https://doi.org/10.1016/j.cplett.2009.12.027	journal	January 2010
An isomer-specific study of solid nitromethane decomposition pathways – Detection of aci-nitromethane (H2CNO(OH)) and nitrosomethanol (HOCH2NO) intermediates Maksyutenko, Pavlo; Förstel, Marko; Crandall, Parker Chemical Physics Letters, Vol. 658 https://doi.org/10.1016/j.cplett.2016.06.006	journal	August 2016
An experimental study of the premixed benzene/oxygen/argon flame with tunable synchrotron photoionization Yang, Bin; Li, Yuyang; Wei, Lixia Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.07.171	journal	January 2007
Investigation of the rich premixed laminar acetylene/oxygen/argon flame: Comprehensive flame structure and special concerns of polyynes Li, Yuyang; Zhang, Lidong; Tian, Zhenyu Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.07.009	journal	January 2009
Combustion chemistry probed by synchrotron VUV photoionization mass spectrometry Qi, Fei Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.09.002	journal	January 2013
Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene Mebel, Alexander M.; Georgievskii, Yuri; Jasper, Ahren W. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.07.013	journal	January 2017
C ₉ H ₈ Pyrolysis. o -Tolylacetylene, Indene, 1-Indenyl, and Biindenyls and the Mechanism of Indene Pyrolysis Wentrup, Curt; Winter, Hans-Wilhelm; Kvaskoff, David The Journal of Physical Chemistry A, Vol. 119, Issue 24 https://doi.org/10.1021/acs.jpca.5b03453	journal	May 2015
Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames Mebel, Alexander M.; Landera, Alexander; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 121, Issue 5 https://doi.org/10.1021/acs.jpca.6b09735	journal	January 2017
Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n -Decane ( n -C ₁₀ H ₂₂ ) Zhao, Long; Yang, Tao; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 121, Issue 6 https://doi.org/10.1021/acs.jpca.6b11472	journal	February 2017
Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n -Dodecane ( n -C ₁₂ H ₂₆ ) Zhao, Long; Yang, Tao; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 121, Issue 6 https://doi.org/10.1021/acs.jpca.6b11817	journal	February 2017
Functional Relationships between Kinetic, Flow, and Geometrical Parameters in a High-Temperature Chemical Microreactor Zagidullin, M. V.; Kaiser, R. I.; Porfiriev, D. P. The Journal of Physical Chemistry A, Vol. 122, Issue 45 https://doi.org/10.1021/acs.jpca.8b06837	journal	October 2018
VUV Photoionization Study of the Formation of the Simplest Polycyclic Aromatic Hydrocarbon: Naphthalene (C ₁₀ H ₈ ) Zhao, Long; Kaiser, Ralf I.; Xu, Bo The Journal of Physical Chemistry Letters, Vol. 9, Issue 10 https://doi.org/10.1021/acs.jpclett.8b01020	journal	May 2018
Mechanism of Fullerene Formation Goroff, Nancy S. Accounts of Chemical Research, Vol. 29, Issue 2 https://doi.org/10.1021/ar950162d	journal	January 1996
Experimental Study of a Fuel-Rich Premixed Toluene Flame at Low Pressure Li, Yuyang; Zhang, Lidong; Tian, Zhenyu Energy & Fuels, Vol. 23, Issue 3 https://doi.org/10.1021/ef800902t	journal	March 2009
Proposed fullerene precursor corannulene identified in flames both in the presence and absence of fullerene production Lafleur, Arthur L.; Howard, Jack B.; Marr, Joseph A. The Journal of Physical Chemistry, Vol. 97, Issue 51 https://doi.org/10.1021/j100153a020	journal	December 1993
Free Radicals by Mass Spectrometry. XXIX. Ionization Potentials of Substituted Cyclopentadienyl Radicals Pottie, R. F.; Lossing, F. P. Journal of the American Chemical Society, Vol. 85, Issue 3 https://doi.org/10.1021/ja00886a004	journal	February 1963
Predictive Theory for Hydrogen Atom−Hydrocarbon Radical Association Kinetics Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 109, Issue 21 https://doi.org/10.1021/jp0508608	journal	June 2005
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
Conversion of C5 into C6 Cyclic Species through the Formation of C7 Intermediates ^† Cavallotti, Carlo; Mancarella, Silvia; Rota, Renato The Journal of Physical Chemistry A, Vol. 111, Issue 19 https://doi.org/10.1021/jp067117f	journal	May 2007
On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals ^† Harding, Lawrence B.; Klippenstein, Stephen J.; Georgievskii, Yuri The Journal of Physical Chemistry A, Vol. 111, Issue 19 https://doi.org/10.1021/jp0682309	journal	May 2007
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
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
Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study Kislov, V. V.; Mebel, A. M.; Aguilera-Iparraguirre, J. The Journal of Physical Chemistry A, Vol. 116, Issue 16 https://doi.org/10.1021/jp212338g	journal	April 2012
A VUV Photoionization Study of the Combustion-Relevant Reaction of the Phenyl Radical (C ₆ H ₅ ) with Propylene (C ₃ H ₆ ) in a High Temperature Chemical Reactor Zhang, Fangtong; Kaiser, Ralf I.; Golan, Amir The Journal of Physical Chemistry A, Vol. 116, Issue 14 https://doi.org/10.1021/jp300875s	journal	March 2012
Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions Georgievskii, Yuri; Miller, James A.; Burke, Michael P. The Journal of Physical Chemistry A, Vol. 117, Issue 46 https://doi.org/10.1021/jp4060704	journal	May 2013
An Experimental and Theoretical Study on the Formation of 2-Methylnaphthalene (C ₁₁ H ₁₀ /C ₁₁ H ₃ D ₇ ) in the Reactions of the Para-Tolyl (C ₇ H ₇ ) and Para-Tolyl-d7 (C ₇ D ₇ ) with Vinylacetylene (C ₄ H ₄ ) Parker, Dorian S. N.; Dangi, Beni B.; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 118, Issue 15 https://doi.org/10.1021/jp501210d	journal	April 2014
Dissociative Photoionization and Threshold Photoelectron Spectra of Polycyclic Aromatic Hydrocarbon Fragments: An Imaging Photoelectron Photoion Coincidence (iPEPICO) Study of Four Substituted Benzene Radical Cations West, Brandi; Sit, Alicia; Bodi, Andras The Journal of Physical Chemistry A, Vol. 118, Issue 47 https://doi.org/10.1021/jp5085982	journal	November 2014
Photoionization of Three Isomers of the C ₉ H ₇ Radical ^† Hemberger, Patrick; Steinbauer, Michael; Schneider, Michael The Journal of Physical Chemistry A, Vol. 114, Issue 14 https://doi.org/10.1021/jp9068569	journal	April 2010
Identification of C ₂₀ H ₁₀ Dicyclopentapyrenes in Flames: Correlation with Corannulene and Fullerene Formation Lafleur, Arthur L.; Howard, Jack B.; Taghizadeh, Koli The Journal of Physical Chemistry, Vol. 100, Issue 43 https://doi.org/10.1021/jp9605313	journal	January 1996
A VUV Photoionization Study of the Formation of the Indene Molecule and Its Isomers Zhang, Fangtong; Kaiser, Ralf I.; Kislov, Vadim V. The Journal of Physical Chemistry Letters, Vol. 2, Issue 14 https://doi.org/10.1021/jz200715u	journal	June 2011
Pyrene synthesis in circumstellar envelopes and its role in the formation of 2D nanostructures Zhao, Long; Kaiser, Ralf I.; Xu, Bo Nature Astronomy, Vol. 2, Issue 5 https://doi.org/10.1038/s41550-018-0399-y	journal	March 2018
A VUV photoionization study of the multichannel reaction of phenyl radicals with 1,3-butadiene under combustion relevant conditions Golan, Amir; Ahmed, Musahid; Mebel, Alexander M. Phys. Chem. Chem. Phys., Vol. 15, Issue 1 https://doi.org/10.1039/C2CP42848B	journal	January 2013
A photoionization mass spectroscopic study on the formation of phosphanes in low temperature phosphine ices Turner, Andrew M.; Abplanalp, Matthew J.; Chen, Si Y. Physical Chemistry Chemical Physics, Vol. 17, Issue 41 https://doi.org/10.1039/C5CP02835C	journal	January 2015
A combined crossed molecular beam and theoretical investigation of the reaction of the meta-tolyl radical with vinylacetylene – toward the formation of methylnaphthalenes Yang, Tao; Muzangwa, Lloyd; Kaiser, Ralf I. Physical Chemistry Chemical Physics, Vol. 17, Issue 33 https://doi.org/10.1039/C5CP03285G	journal	January 2015
Formation of polycyclic aromatic hydrocarbons from bimolecular reactions of phenyl radicals at high temperatures Constantinidis, P.; Schmitt, H. -C.; Fischer, I. Physical Chemistry Chemical Physics, Vol. 17, Issue 43 https://doi.org/10.1039/C5CP05354D	journal	January 2015
Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene Mebel, Alexander M.; Georgievskii, Yuri; Jasper, Ahren W. Faraday Discussions, Vol. 195 https://doi.org/10.1039/C6FD00111D	journal	January 2016
Thermodynamic and kinetic issues in the formation and oxidation of aromatic species Lindstedt, Peter; Maurice, Lourdes; Meyer, Michael Faraday Discussions, Vol. 119, Issue 1 https://doi.org/10.1039/b104056c	journal	November 2001
Regioselectivity of radical-induced bond cleavages in epoxides Murphy, John A.; Patterson, Christopher W. Journal of the Chemical Society, Perkin Transactions 1, Issue 4 https://doi.org/10.1039/p19930000405	journal	January 1993
Isomeric identification of polycyclic aromatic hydrocarbons formed in combustion with tunable vacuum ultraviolet photoionization Qi, Fei; Yang, Rui; Yang, Bin Review of Scientific Instruments, Vol. 77, Issue 8 https://doi.org/10.1063/1.2234855	journal	August 2006
Unimolecular dissociation of cyclopentadiene and indene Yi, Whikun; Chattopadhyay, Arun; Bersohn, Richard The Journal of Chemical Physics, Vol. 94, Issue 9 https://doi.org/10.1063/1.460433	journal	May 1991
Classical phase space theory for product state distributions with application to the v – j vector correlation Klippenstein, Stephen J.; Cline, Joseph I. The Journal of Chemical Physics, Vol. 103, Issue 13 https://doi.org/10.1063/1.470529	journal	October 1995
Gaussian-3 (G3) theory for molecules containing first and second-row atoms Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. The Journal of Chemical Physics, Vol. 109, Issue 18 https://doi.org/10.1063/1.477422	journal	November 1998
Gaussian-3 theory using density functional geometries and zero-point energies Baboul, Anwar G.; Curtiss, Larry A.; Redfern, Paul C. The Journal of Chemical Physics, Vol. 110, Issue 16 https://doi.org/10.1063/1.478676	journal	April 1999
Pyrolysis of furan in a microreactor Urness, Kimberly N.; Guan, Qi; Golan, Amir The Journal of Chemical Physics, Vol. 139, Issue 12 https://doi.org/10.1063/1.4821600	journal	September 2013
Low temperature formation of naphthalene and its role in the synthesis of PAHs (Polycyclic Aromatic Hydrocarbons) in the interstellar medium Parker, D. S. N.; Zhang, F.; Kim, Y. S. Proceedings of the National Academy of Sciences, Vol. 109, Issue 1 https://doi.org/10.1073/pnas.1113827108	journal	December 2011
Oxidation of 1-Methylnaphthalene at 1–13 atm: Experimental Study in a jsr and Detailed Chemical Kinetic Modeling Mati, Karim; Ristori, Alain; Pengloan, GaËLle Combustion Science and Technology, Vol. 179, Issue 7 https://doi.org/10.1080/00102200601146536	journal	June 2007
DETERMINATION OF IONIZATION ENERGIES OF C _n N ( n = 4-12): VACUUM ULTRAVIOLET PHOTOIONIZATION EXPERIMENTS AND THEORETICAL CALCULATIONS Kostko, Oleg; Zhou, Jia; Sun, Bian Jian The Astrophysical Journal, Vol. 717, Issue 2 https://doi.org/10.1088/0004-637X/717/2/674	journal	June 2010
AN EXPERIMENTAL AND THEORETICAL STUDY ON THE IONIZATION ENERGIES OF POLYYNES (H-(C≡C) _n -H; n = 1-9) Kaiser, Ralf I.; Sun, Bian Jian; Lin, Hong Mao The Astrophysical Journal, Vol. 719, Issue 2 https://doi.org/10.1088/0004-637X/719/2/1884	journal	August 2010
AN EXPERIMENTAL AND THEORETICAL STUDY OF THE IONIZATION ENERGIES OF SiC ₂ H _x ( x = 0, 1, 2) ISOMERS Kaiser, Ralf I.; Krishtal, Sergey P.; Mebel, Alexander M. The Astrophysical Journal, Vol. 761, Issue 2 https://doi.org/10.1088/0004-637X/761/2/178	journal	December 2012
Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth Johansson, K. O.; Head-Gordon, M. P.; Schrader, P. E. Science, Vol. 361, Issue 6406 https://doi.org/10.1126/science.aat3417	journal	September 2018

Similar Records

Gas phase formation of cyclopentanaphthalene (benzindene) isomers via reactions of 5- and 6-indenyl radicals with vinylacetylene

Journal Article · Wed Sep 23 20:00:00 EDT 2020 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1814910

On the formation of ethynylbiphenyl (C₁₄D₅H₅; C₆D₅C₆H₄CCH) isomers in the reaction of D5-phenyl radicals (C₆D₅; X²A₁) with phenylacetylene (C₆H₅C₂H; X¹A₁) under single collision conditions

Journal Article · Thu Feb 13 19:00:00 EST 2014 · Chemical Physics Letters · OSTI ID:1602777

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ab initio calculations
gas-phase chemistry
hydrogen abstraction−acetylene addition (HACA)
mass spectrometry
polycyclic aromatic hydrocarbons

Reactivity of the Indenyl Radical (C9H7) with Acetylene (C2H2) and Vinylacetylene (C4H4)

Citation Formats

References (77)

Similar Records

Related Subjects

Reactivity of the Indenyl Radical (C₉H₇) with Acetylene (C₂H₂) and Vinylacetylene (C₄H₄)