A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A')
Abstract
The crossed molecular beam reactions of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and ethylene-d4 (D2CCD2; X1A1g) were performed at collision energies of 31 kJ mol₋1 under single collision conditions. Combining our laboratory data with ab initio electronic structure and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations, we reveal in this work that the reaction is initiated by the barrierless addition of the 1-propynyl radical to the π-electron density of the unsaturated hydrocarbon of ethylene leading to a doublet C5H7 intermediate(s) with a life time(s) longer than the rotation period(s). The reaction eventually produces 1-penten-3-yne (p1) plus a hydrogen atom with an overall reaction exoergicity of 111 ± 16 kJ mol₋1. About 35% of p1 originates from the initial collision complex followed by C–H bond rupture via a tight exit transition state located 22 kJ mol₋1 above the separated products. The collision complex (i1) can also undergo a [1,2] hydrogen atom shift to the CH3CHCCCH3 intermediate (i2) prior to a hydrogen atom release; RRKM calculations suggest that this pathway contributes to about 65% of p1. In higher density environments such as in combustion flames and circumstellar envelopes of carbon stars close to the central star, 1-penten-3-yne (p1) may eventually form themore »
- Authors:
-
[2];
[3];
[1]
- Univ. of Hawaii at Manoa, Honolulu, HI (United States). Dept. of Chemistry
- Department of Chemistry; University of Hawai’i at Manoa; Honolulu; USA
- Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry; Samara National Research Univ. (Russia)
- Publication Date:
- Research Org.:
- Florida International Univ. (FIU), Miami, FL (United States); Univ. of Hawaii, Honolulu, HI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Russian Ministry of Science and Higher Education
- OSTI Identifier:
- 1603228
- Alternate Identifier(s):
- OSTI ID: 1568934
- Grant/Contract Number:
- FG02-04ER15570; FG02-03ER15411
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 21; Journal Issue: 40; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
He, Chao, Zhao, Long, Thomas, Aaron M., Galimova, Galiya R., Mebel, Alexander M., and Kaiser, Ralf I. A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A'). United States: N. p., 2019.
Web. doi:10.1039/c9cp04073k.
He, Chao, Zhao, Long, Thomas, Aaron M., Galimova, Galiya R., Mebel, Alexander M., & Kaiser, Ralf I. A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A'). United States. https://doi.org/10.1039/c9cp04073k
He, Chao, Zhao, Long, Thomas, Aaron M., Galimova, Galiya R., Mebel, Alexander M., and Kaiser, Ralf I. Thu .
"A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A')". United States. https://doi.org/10.1039/c9cp04073k. https://www.osti.gov/servlets/purl/1603228.
@article{osti_1603228,
title = {A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and the formation of 1-penten-3-yne (CH2CHCCCH3; X1 A')},
author = {He, Chao and Zhao, Long and Thomas, Aaron M. and Galimova, Galiya R. and Mebel, Alexander M. and Kaiser, Ralf I.},
abstractNote = {The crossed molecular beam reactions of the 1-propynyl radical (CH3CC; X2A1) with ethylene (H2CCH2; X1A1g) and ethylene-d4 (D2CCD2; X1A1g) were performed at collision energies of 31 kJ mol₋1 under single collision conditions. Combining our laboratory data with ab initio electronic structure and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations, we reveal in this work that the reaction is initiated by the barrierless addition of the 1-propynyl radical to the π-electron density of the unsaturated hydrocarbon of ethylene leading to a doublet C5H7 intermediate(s) with a life time(s) longer than the rotation period(s). The reaction eventually produces 1-penten-3-yne (p1) plus a hydrogen atom with an overall reaction exoergicity of 111 ± 16 kJ mol₋1. About 35% of p1 originates from the initial collision complex followed by C–H bond rupture via a tight exit transition state located 22 kJ mol₋1 above the separated products. The collision complex (i1) can also undergo a [1,2] hydrogen atom shift to the CH3CHCCCH3 intermediate (i2) prior to a hydrogen atom release; RRKM calculations suggest that this pathway contributes to about 65% of p1. In higher density environments such as in combustion flames and circumstellar envelopes of carbon stars close to the central star, 1-penten-3-yne (p1) may eventually form the cyclopentadiene (c-C5H6) isomer via hydrogen atom assisted isomerization followed by hydrogen abstraction to the cyclopentadienyl radical (c-C5H5) as an important pathway to key precursors to polycyclic aromatic hydrocarbons (PAHs) and to carbonaceous nanoparticles.},
doi = {10.1039/c9cp04073k},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 40,
volume = 21,
place = {United States},
year = {2019},
month = {9}
}
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Works referenced in this record:
Formation of Naphthalene, Indene, and Benzene from Cyclopentadiene Pyrolysis: A DFT Study
journal, April 2006
- Wang, Dong; Violi, Angela; Kim, Do Hyong
- The Journal of Physical Chemistry A, Vol. 110, Issue 14
Reaction of the ethynyl radical, C2H, with methylacetylene, CH3CCH, under single collision conditions: Implications for astrochemistry
journal, February 2001
- Stahl, Frank; von Ragué Schleyer, Paul; Bettinger, H. F.
- The Journal of Chemical Physics, Vol. 114, Issue 8
Pyrene synthesis in circumstellar envelopes and its role in the formation of 2D nanostructures
journal, March 2018
- Zhao, Long; Kaiser, Ralf I.; Xu, Bo
- Nature Astronomy, Vol. 2, Issue 5
Untangling the chemical evolution of Titan's atmosphere and surface–from homogeneous to heterogeneous chemistry
journal, January 2010
- Kaiser, Ralf I.; Maksyutenko, Pavlo; Ennis, Courtney
- Faraday Discussions, Vol. 147
Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions
journal, October 2003
- Saeys, Mark; Reyniers, Marie-Françoise; Marin, Guy B.
- The Journal of Physical Chemistry A, Vol. 107, Issue 43
Scintillation Type Mass Spectrometer Ion Detector
journal, March 1960
- Daly, N. R.
- Review of Scientific Instruments, Vol. 31, Issue 3
Kinetic modeling of soot formation with detailed chemistry and physics: laminar premixed flames of C2 hydrocarbons
journal, April 2000
- Appel, Jörg; Bockhorn, Henning; Frenklach, Michael
- Combustion and Flame, Vol. 121, Issue 1-2
A simple and efficient CCSD(T)-F12 approximation
journal, December 2007
- Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim
- The Journal of Chemical Physics, Vol. 127, Issue 22
A crossed beam and ab initio study of the C2(X1Σg+ /a3∏u)+C2H2(X1Σg+) reactions
journal, November 2003
- Kaiser, Ralf I.; Balucani, Nadia; Charkin, Dmitry O.
- Chemical Physics Letters, Vol. 382, Issue 1-2
A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. I. The 1,3-butadiene molecule, H2CCHCHCH2(X1A′)
journal, December 2000
- Hahndorf, I.; Lee, H. Y.; Mebel, A. M.
- The Journal of Chemical Physics, Vol. 113, Issue 21
A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. II. The dimethylacetylene molecule, H3CCCCH3(X1A1g)
journal, December 2000
- Huang, L. C. L.; Lee, H. Y.; Mebel, A. M.
- The Journal of Chemical Physics, Vol. 113, Issue 21
A Combined Crossed Molecular Beam and ab Initio Study of the Reactions C 2 (X 1 ∑ g + , a 3 Π u ) + C 2 H 4 → n -C 4 H 3 (X 2 A‘) + H( 2 S 1/2 )
journal, November 2001
- Balucani, Nadia; Mebel, Alexander M.; Lee, Yuan T.
- The Journal of Physical Chemistry A, Vol. 105, Issue 43
Proposed fullerene precursor corannulene identified in flames both in the presence and absence of fullerene production
journal, December 1993
- Lafleur, Arthur L.; Howard, Jack B.; Marr, Joseph A.
- The Journal of Physical Chemistry, Vol. 97, Issue 51
Identification of C 20 H 10 Dicyclopentapyrenes in Flames: Correlation with Corannulene and Fullerene Formation
journal, January 1996
- Lafleur, Arthur L.; Howard, Jack B.; Taghizadeh, Koli
- The Journal of Physical Chemistry, Vol. 100, Issue 43
Exchange reactions of alkali atoms with alkali halides: a collision complex mechanism
journal, January 1967
- Miller, W. B.; Safron, S. A.; Herschbach, D. R.
- Discussions of the Faraday Society, Vol. 44
A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. III. 1,2-butadiene, H2CCCH(CH3) (X 1A′)—a non-Rice–Ramsperger–Kassel–Marcus system?
journal, September 2001
- Balucani, N.; Lee, H. Y.; Mebel, A. M.
- The Journal of Chemical Physics, Vol. 115, Issue 11
Low temperature formation of naphthalene and its role in the synthesis of PAHs (Polycyclic Aromatic Hydrocarbons) in the interstellar medium
journal, December 2011
- Parker, D. S. N.; Zhang, F.; Kim, Y. S.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 1
Identification and Chemistry of C 4 H 3 and C 4 H 5 Isomers in Fuel-Rich Flames
journal, March 2006
- Hansen, Nils; Klippenstein, Stephen J.; Taatjes, Craig A.
- The Journal of Physical Chemistry A, Vol. 110, Issue 10
HACA's Heritage: A Free-Radical Pathway to Phenanthrene in Circumstellar Envelopes of Asymptotic Giant Branch Stars
journal, March 2017
- Yang, Tao; Kaiser, Ralf I.; Troy, Tyler P.
- Angewandte Chemie, Vol. 129, Issue 16
VUV Photoionization Study of the Formation of the Simplest Polycyclic Aromatic Hydrocarbon: Naphthalene (C 10 H 8 )
journal, May 2018
- Zhao, Long; Kaiser, Ralf I.; Xu, Bo
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 10
Interstellar polycyclic aromatic hydrocarbons - The infrared emission bands, the excitation/emission mechanism, and the astrophysical implications
journal, September 1989
- Allamandola, L. J.; Tielens, G. G. M.; Barker, J. R.
- The Astrophysical Journal Supplement Series, Vol. 71
Interstellar graphite in meteorites: Isotopic compositions and structural properties of single graphite grains from Murchison
journal, March 1995
- Zinner, Ernst; Amari, Sachiko; Wopenka, Brigitte
- Meteoritics, Vol. 30, Issue 2
Pyrolytic Hydrocarbon Growth from Cyclopentadiene
journal, December 2010
- Kim, Do Hyong; Mulholland, James A.; Wang, Dong
- The Journal of Physical Chemistry A, Vol. 114, Issue 47
Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission
journal, March 2007
- Rhee, Y. M.; Lee, T. J.; Gudipati, M. S.
- Proceedings of the National Academy of Sciences, Vol. 104, Issue 13
Formation of polycyclic aromatic hydrocarbons in circumstellar envelopes
journal, June 1989
- Frenklach, Michael; Feigelson, Eric D.
- The Astrophysical Journal, Vol. 341
Time- and Isomer-Resolved Measurements of Sequential Addition of Acetylene to the Propargyl Radical
journal, September 2015
- Savee, John D.; Selby, Talitha M.; Welz, Oliver
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 20
Modeling of Aromatic and Polycyclic Aromatic Hydrocarbon Formation in Premixed Methane and Ethane Flames
journal, August 1996
- Marinov, N. M.; Pitz, W. J.; Westbrook, C. K.
- Combustion Science and Technology, Vol. 116-117, Issue 1-6
Analysis of Some Reaction Pathways Active during Cyclopentadiene Pyrolysis
journal, March 2012
- Cavallotti, Carlo; Polino, Daniela; Frassoldati, Alessio
- The Journal of Physical Chemistry A, Vol. 116, Issue 13
Formation of benzene in the interstellar medium
journal, December 2010
- Jones, B. M.; Zhang, F.; Kaiser, R. I.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 2
Photodissociation of benzene under collision-free conditions: An ab initio /Rice–Ramsperger–Kassel–Marcus study
journal, April 2004
- Kislov, V. V.; Nguyen, T. L.; Mebel, A. M.
- The Journal of Chemical Physics, Vol. 120, Issue 15
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
Crossed-beam reaction of carbon atoms with hydrocarbon molecules. V. Chemical dynamics of n-C4H3 formation from reaction of C(3Pj) with allene, H2CCCH2(X 1A1)
journal, June 1999
- Kaiser, R. I.; Mebel, A. M.; Chang, A. H. H.
- The Journal of Chemical Physics, Vol. 110, Issue 21
Isomer discrimination of polycyclic aromatic hydrocarbons in the Murchison meteorite by resonant ionization
journal, December 2008
- Callahan, Michael P.; Abo-Riziq, Ali; Crews, Bridgit
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 71, Issue 4
Titan’s atmosphere from ISO mid-infrared spectroscopy
journal, February 2003
- Coustenis, Athena; Salama, A.; Schulz, B.
- Icarus, Vol. 161, Issue 2
Reactions of ethynyl radicals as a source of C4 and C5 hydrocarbons in Titan's atmosphere
journal, June 2002
- Stahl, F.; Schleyer, P. v. R.; Schaefer III, H. F.
- Planetary and Space Science, Vol. 50, Issue 7-8
PAHs in Road Dust: Ubiquity, Fate, and Summary of Available Data
journal, June 2012
- Majumdar, Deepanjan; Rajaram, Bhargavi; Meshram, Shweta
- Critical Reviews in Environmental Science and Technology, Vol. 42, Issue 12
Formation of polycyclic aromatic hydrocarbons and their growth to soot—a review of chemical reaction pathways
journal, August 2000
- Richter, H.; Howard, J. B.
- Progress in Energy and Combustion Science, Vol. 26, Issue 4-6
Crossed beam reaction of cyano radicals with hydrocarbon molecules. II. Chemical dynamics of 1-cyano-1-methylallene (CNCH3CCCH2; X 1A′) formation from reaction of CN(X 2Σ+) with dimethylacetylene CH3CCCH3 (X 1A1′)
journal, October 1999
- Balucani, N.; Asvany, O.; Chang, A. H. H.
- The Journal of Chemical Physics, Vol. 111, Issue 16
The chemistry in circumstellar envelopes of evolved stars: Following the origin of the elements to the origin of life
journal, August 2006
- Ziurys, L. M.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 33
A New Component of the Interstellar Matter: Small Grains and Large Aromatic Molecules
journal, September 1989
- Puget, J. L.; Léger, A.
- Annual Review of Astronomy and Astrophysics, Vol. 27, Issue 1
Hydrogen Abstraction/Acetylene Addition Revealed
journal, June 2014
- Parker, Dorian S. N.; Kaiser, Ralf I.; Troy, Tyler P.
- Angewandte Chemie International Edition, Vol. 53, Issue 30
Pyrolysis of Methyl tert -Butyl Ether (MTBE). 1. Experimental Study with Molecular-Beam Mass Spectrometry and Tunable Synchrotron VUV Photoionization
journal, October 2008
- Zhang, Taichang; Wang, Jing; Yuan, Tao
- The Journal of Physical Chemistry A, Vol. 112, Issue 42
Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames
journal, January 2017
- Mebel, Alexander M.; Landera, Alexander; Kaiser, Ralf I.
- The Journal of Physical Chemistry A, Vol. 121, Issue 5
Crossed-beam reaction of carbon atoms with hydrocarbon molecules. IV. Chemical dynamics of methylpropargyl radical formation, C 4 H 5 , from reaction of C ( 3 P j ) with propylene, C 3 H 6 (X 1 A)
journal, March 1997
- Kaiser, R. I.; Stranges, D.; Bevsek, H. M.
- The Journal of Chemical Physics, Vol. 106, Issue 12
Compositional effects on PAH and soot formation in counterflow diffusion flames of gasoline surrogate fuels
journal, April 2017
- Park, Sungwoo; Wang, Yu; Chung, Suk Ho
- Combustion and Flame, Vol. 178
Unexpected Chemistry from the Reaction of Naphthyl and Acetylene at Combustion-Like Temperatures
journal, March 2015
- Parker, Dorian S. N.; Kaiser, Ralf. I.; Bandyopadhyay, Biswajit
- Angewandte Chemie International Edition, Vol. 54, Issue 18
Chemical dynamics of cyclopropynylidyne (c-C[sub 3]H; X[sup 2]B[sub 2]) formation from the reaction of C([sup 1]D) with acetylene, C[sub 2]H[sub 2](X [sup 1]Σ[sub g][sup +])
journal, January 2001
- Kaiser, R. I.; Mebel, A. M.; Lee, Y. T.
- The Journal of Chemical Physics, Vol. 114, Issue 1
Chemical dynamics of d1-methyldiacetylene (CH3CCCCD; X 1A1) and d1-ethynylallene (H2CCCH(C2D); X 1A′) formation from reaction of C2D(X 2Σ+) with methylacetylene, CH3CCH(X 1A1)
journal, February 2001
- Kaiser, R. I.; Chiong, C. C.; Asvany, O.
- The Journal of Chemical Physics, Vol. 114, Issue 8
Gas‐Phase Synthesis of Triphenylene (C 18 H 12 )
journal, February 2019
- Zhao, Long; Xu, Bo; Ablikim, Utuq
- ChemPhysChem, Vol. 20, Issue 6
Crossed beam reaction of cyano radicals with hydrocarbon molecules. III. Chemical dynamics of vinylcyanide (C2H3CN;X 1A′) formation from reaction of CN(X 2Σ+) with ethylene, C2H4(X 1Ag)
journal, November 2000
- Balucani, N.; Asvany, O.; Chang, A. H. H.
- The Journal of Chemical Physics, Vol. 113, Issue 19
Aromatic and Polycyclic Aromatic Hydrocarbon Formation in a Laminar Premixed n-Butane Flame
journal, July 1998
- Marinov, Nick M.; Pitz, William J.; Westbrook, Charles K.
- Combustion and Flame, Vol. 114, Issue 1-2
High molecular diversity of extraterrestrial organic matter in Murchison meteorite revealed 40 years after its fall
journal, February 2010
- Schmitt-Kopplin, P.; Gabelica, Z.; Gougeon, R. D.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 7
Identification of C4H5, C4H4, C3H3 and CH3 radicals produced from the reaction of atomic carbon with propene: Implications for the atmospheres of Titan and giant planets and for the interstellar medium
journal, January 2013
- Chin, Chih-Hao; Chen, Wei-Kan; Huang, Wen-Jian
- Icarus, Vol. 222, Issue 1
Can Neutral and Ionized Polycyclic Aromatic Hydrocarbons be Carriers of the Ultraviolet Extinction bump and the Diffuse Interstellar Bands?
journal, October 2011
- Steglich, M.; Bouwman, J.; Huisken, F.
- The Astrophysical Journal, Vol. 742, Issue 1
Chemical Evolution of Carbonaceous Material in Interstellar Clouds
journal, January 2000
- Duley, W. W.
- The Astrophysical Journal, Vol. 528, Issue 2
Low-temperature formation of polycyclic aromatic hydrocarbons in Titan’s atmosphere
journal, October 2018
- Zhao, Long; Kaiser, Ralf I.; Xu, Bo
- Nature Astronomy, Vol. 2, Issue 12
Hydrogen Abstraction/Acetylene Addition Revealed
journal, June 2014
- Parker, Dorian S. N.; Kaiser, Ralf I.; Troy, Tyler P.
- Angewandte Chemie, Vol. 126, Issue 30
Identification of combustion intermediates in isomeric fuel-rich premixed butanol–oxygen flames at low pressure
journal, March 2007
- Yang, B.; Oswald, P.; Li, Y.
- Combustion and Flame, Vol. 148, Issue 4
Assessing relative contributions of PAHs to soot mass by reversible heterogeneous nucleation and condensation
journal, January 2017
- Eaves, Nick A.; Dworkin, Seth B.; Thomson, Murray J.
- Proceedings of the Combustion Institute, Vol. 36, Issue 1
Formation of Three C 4 H 3 N Isomers from the Reaction of CN (X 2 Σ + ) with Allene, H 2 CCCH 2 (X 1 A 1 ), and Methylacetylene, CH 3 CCH (X 1 A 1 ): A Combined Crossed Beam and Ab Initio Study
journal, May 2002
- Balucani, N.; Asvany, O.; Kaiser, R. -I.
- The Journal of Physical Chemistry A, Vol. 106, Issue 17
Detection of C60 and C70 in a Young Planetary Nebula
journal, July 2010
- Cami, J.; Bernard-Salas, J.; Peeters, E.
- Science, Vol. 329, Issue 5996
Crossed‐beam reaction of C( 3 P j ) with C 2 H 2 ( 1 ∑ + g ): Observation of tricarbon‐hydride C 3 H
journal, December 1995
- Kaiser, R. I.; Lee, Yuan T.; Suits, Arthur G.
- The Journal of Chemical Physics, Vol. 103, Issue 23
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
journal, September 2009
- Mebel, A. M.; Kislov, V. V.
- The Journal of Physical Chemistry A, Vol. 113, Issue 36
A Theoretical Investigation of the Triplet Carbon Atom C( 3 P) + Vinyl Radical C 2 H 3 ( 2 A‘) Reaction and Thermochemistry of C 3 H n ( n = 1−4) Species
journal, April 2001
- Nguyen, Thanh Lam; Mebel, Alexander M.; Kaiser, Ralf I.
- The Journal of Physical Chemistry A, Vol. 105, Issue 13
Elucidating the Chemical Dynamics of the Elementary Reactions of the 1-Propynyl Radical (CH 3 CC; X 2 A 1 ) with Methylacetylene (H 3 CCCH; X 1 A 1 ) and Allene (H 2 CCCH 2 ; X 1 A 1 )
journal, June 2019
- He, Chao; Zhao, Long; Thomas, Aaron M.
- The Journal of Physical Chemistry A, Vol. 123, Issue 26
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989
- Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 90, Issue 2
A review of airborne polycyclic aromatic hydrocarbons (PAHs) and their human health effects
journal, October 2013
- Kim, Ki-Hyun; Jahan, Shamin Ara; Kabir, Ehsanul
- Environment International, Vol. 60
The Infrared Spectrum of Protonated Naphthalene and its Relevance for the Unidentified Infrared Bands
journal, August 2009
- Ricks, Allen M.; Douberly, Gary E.; Duncan, Michael A.
- The Astrophysical Journal, Vol. 702, Issue 1
UV Irradiation of Polycyclic Aromatic Hydrocarbons in Ices: Production of Alcohols, Quinones, and Ethers
journal, February 1999
- Bernstein, M. P.
- Science, Vol. 283, Issue 5405
Electron Bombardment Molecular Beam Detector
journal, July 1966
- Brink, Gilbert O.
- Review of Scientific Instruments, Vol. 37, Issue 7
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
journal, January 2008
- Kislov, V. V.; Mebel, A. M.
- The Journal of Physical Chemistry A, Vol. 112, Issue 4
Mechanism of Fullerene Formation
journal, January 1996
- Goroff, Nancy S.
- Accounts of Chemical Research, Vol. 29, Issue 2
Complex Organic Interstellar Molecules
journal, September 2009
- Herbst, Eric; van Dishoeck, Ewine F.
- Annual Review of Astronomy and Astrophysics, Vol. 47, Issue 1
HACA's Heritage: A Free-Radical Pathway to Phenanthrene in Circumstellar Envelopes of Asymptotic Giant Branch Stars
journal, March 2017
- Yang, Tao; Kaiser, Ralf I.; Troy, Tyler P.
- Angewandte Chemie International Edition, Vol. 56, Issue 16
Reaction mechanisms in aromatic hydrocarbon formation involving the C5H5 cyclopentadienyl moiety
journal, January 1996
- Melius, Carl F.; Colvin, Michael E.; Marinov, Nick M.
- Symposium (International) on Combustion, Vol. 26, Issue 1
Astrochemistry: From Molecular Clouds to Planetary Systems: IAU Symposium 1971
journal, February 2000
- van Dishoeck, Ewine F.
- Publications of the Astronomical Society of the Pacific, Vol. 112, Issue 768
Spectroscopic properties of polycyclic aromatic hydrocarbons (PAHs) and astrophysical implications
journal, January 1997
- d'Hendecourt, L.; Ehrenfreund, P.
- Advances in Space Research, Vol. 19, Issue 7
Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009
- Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim
- The Journal of Chemical Physics, Vol. 130, Issue 5
A Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH 3 CC)–Acetylene (HCCH) System and the Formation of Methyldiacetylene (CH 3 CCCCH)
journal, July 2018
- Thomas, Aaron M.; Zhao, Long; He, Chao
- The Journal of Physical Chemistry A, Vol. 122, Issue 33
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Electronic Spectroscopy of Medium-Sized Polycyclic Aromatic Hydrocarbons: Implications for the Carriers of the 2175 Å uv bump
journal, February 2010
- Steglich, M.; Jäger, C.; Rouillé, G.
- The Astrophysical Journal, Vol. 712, Issue 1
Photoinduced Mechanism of Formation and Growth of Polycyclic Aromatic Hydrocarbons in Low-Temperature Environments via Successive Ethynyl Radical Additions
journal, October 2008
- Mebel, Alexander M.; Kislov, Vadim V.; Kaiser, Ralf I.
- Journal of the American Chemical Society, Vol. 130, Issue 41
Polycyclic aromatic hydrocarbons, carbon nanoparticles and the diffuse interstellar bands
journal, January 2006
- Duley, W. W.
- Faraday Discussions, Vol. 133
Indigenous Polycyclic Aromatic Hydrocarbons in Circumstellar Graphite Grains from Primitive Meteorites
journal, July 1998
- Messenger, S.; Amari, S.; Gao, X.
- The Astrophysical Journal, Vol. 502, Issue 1
Laboratory investigation on the formation of unsaturated nitriles in Titan’s atmosphere
journal, April 2000
- Balucani, N.; Asvany, O.; Osamura, Y.
- Planetary and Space Science, Vol. 48, Issue 5
Reaction Dynamics in Astrochemistry: Low-Temperature Pathways to Polycyclic Aromatic Hydrocarbons in the Interstellar Medium
journal, April 2015
- Kaiser, Ralf I.; Parker, Dorian S. N.; Mebel, Alexander M.
- Annual Review of Physical Chemistry, Vol. 66, Issue 1
Ab initio group contribution method for activation energies for radical additions
journal, January 2004
- Saeys, Mark; Reyniers, Marie-Fran�oise; Marin, Guy B.
- AIChE Journal, Vol. 50, Issue 2
Isotopic evidence from an Antarctic carbonaceous chondrite for two reaction pathways of extraterrestrial PAH formation
journal, December 2000
- Naraoka, Hiroshi; Shimoyama, Akira; Harada, Kaoru
- Earth and Planetary Science Letters, Vol. 184, Issue 1
In Situ Discovery of Graphite with Interstellar Isotopic Signatures in a Chondrule-Free Clast in an L3 Chondrite
journal, May 1998
- Mostefaoui, S.
- Science, Vol. 280, Issue 5368
Reaction Dynamics of Phenyl Radicals in Extreme Environments: A Crossed Molecular Beam Study
journal, February 2009
- Gu, Xibin; Kaiser, Ralf I.
- Accounts of Chemical Research, Vol. 42, Issue 2
Fullerenes, fulleranes and polycyclic aromatic hydrocarbons in the Allende meteorite
journal, July 1997
- Becker, L.; Bunch, T. E.
- Meteoritics & Planetary Science, Vol. 32, Issue 4
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 †
journal, September 2007
- Kislov, V. V.; Mebel, A. M.
- The Journal of Physical Chemistry A, Vol. 111, Issue 38
The role of isovalency in the reactions of the cyano (CN), boron monoxide (BO), silicon nitride (SiN), and ethynyl (C 2 H) radicals with unsaturated hydrocarbons acetylene (C 2 H 2 ) and ethylene (C 2 H 4 )
journal, January 2014
- Parker, D. S. N.; Mebel, A. M.; Kaiser, R. I.
- Chem. Soc. Rev., Vol. 43, Issue 8
A Combined Crossed Beam and Ab Initio Investigation of the Gas Phase Reaction of Dicarbon Molecules (C 2 ; X 1 Σ g + /a 3 Π u ) with Propene (C 3 H 6 ; X 1 A′): Identification of the Resonantly Stabilized Free Radicals 1- and 3-Vinylpropargyl
journal, May 2013
- Dangi, Beni B.; Maity, Surajit; Kaiser, Ralf I.
- The Journal of Physical Chemistry A, Vol. 117, Issue 46
Interstellar grains in meteorites: III. Graphite and its noble gases
journal, April 1995
- Amari, Sachiko; Lewis, Roy S.; Anders, Edward
- Geochimica et Cosmochimica Acta, Vol. 59, Issue 7
Identification of C 5 H x Isomers in Fuel-Rich Flames by Photoionization Mass Spectrometry and Electronic Structure Calculations
journal, April 2006
- Hansen, Nils; Klippenstein, Stephen J.; Miller, James A.
- The Journal of Physical Chemistry A, Vol. 110, Issue 13
Detailed modeling of soot particle nucleation and growth
journal, January 1991
- Frenklach, Michael; Wang, Hai
- Symposium (International) on Combustion, Vol. 23, Issue 1
Neutral‐Neutral Reactions in the Interstellar Medium. I. Formation of Carbon Hydride Radicals via Reaction of Carbon Atoms with Unsaturated Hydrocarbons
journal, March 1997
- Kaiser, R. I.; Stranges, D.; Lee, Y. T.
- The Astrophysical Journal, Vol. 477, Issue 2
Crossed beam reaction of the cyano radical, CN(X 2Σ+), with methylacetylene, CH3CCH (X 1A1): Observation of cyanopropyne, CH3CCCN (X 1A1), and cyanoallene, H2CCCHCN (X 1A′)
journal, August 1999
- Huang, L. C. L.; Balucani, N.; Lee, Y. T.
- The Journal of Chemical Physics, Vol. 111, Issue 7
Theoretical and kinetic study of reaction C2H + C3H6 on the C5H7 potential energy surface
journal, November 2014
- Gong, Chun-Ming; Ning, Hong-Bo; Li, Ze-Rong
- Theoretical Chemistry Accounts, Vol. 134, Issue 1
Crossed Molecular Beams Study on the Formation of Vinylacetylene in Titan’s Atmosphere †
journal, October 2009
- Zhang, Fangtong; Kim, Yong Seol; Kaiser, Ralf I.
- The Journal of Physical Chemistry A, Vol. 113, Issue 42
Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene
journal, January 2017
- Mebel, Alexander M.; Georgievskii, Yuri; Jasper, Ahren W.
- Proceedings of the Combustion Institute, Vol. 36, Issue 1
Soot Formation in Combustion Processes (Review)
journal, November 2005
- Mansurov, Z. A.
- Combustion, Explosion, and Shock Waves, Vol. 41, Issue 6
An experimental and kinetic modeling study of cyclopentadiene pyrolysis: First growth of polycyclic aromatic hydrocarbons
journal, November 2014
- Djokic, Marko R.; Van Geem, Kevin M.; Cavallotti, Carlo
- Combustion and Flame, Vol. 161, Issue 11
Interstellar Polycyclic Aromatic Hydrocarbon Molecules
journal, September 2008
- Tielens, A. G. G. M.
- Annual Review of Astronomy and Astrophysics, Vol. 46, Issue 1
Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment
journal, August 2012
- Zhang, Jinmei; Valeev, Edward F.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 9
A combined crossed molecular beams and ab initio investigation on the formation of vinylsulfidoboron (C 2 H 3 11 B 32 S)
journal, January 2014
- Yang, Tao; Dangi, Beni B.; Parker, Dorian S. N.
- Phys. Chem. Chem. Phys., Vol. 16, Issue 33
Crossed beams reaction of atomic carbon, C(3Pj), with d6-benzene, C6D6(X 1A1g): Observation of the per-deutero-1,2-didehydro- cycloheptatrienyl radical, C7D5(X 2B2)
journal, April 1999
- Kaiser, R. I.; Hahndorf, I.; Huang, L. C. L.
- The Journal of Chemical Physics, Vol. 110, Issue 13
Aromatic and Polycyclic Aromatic Hydrocarbon Formation in a Premixed Propane Flame
journal, October 1997
- Marinov, Nick M.; Castaldi, Marco J.; Melius, Carl F.
- Combustion Science and Technology, Vol. 128, Issue 1-6
Carbon molecules in space: from astrochemistry to astrobiology
journal, January 2006
- Ehrenfreund, Pascale; Sephton, Mark A.
- Faraday Discussions, Vol. 133
Composition profiles and reaction mechanisms in a near-sooting premixed benzene/oxygen/argon flame
journal, January 1981
- Bittner, J. D.; Howard, J. B.
- Symposium (International) on Combustion, Vol. 18, Issue 1
A reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbons
journal, February 2012
- Raj, Abhijeet; Prada, Iran David Charry; Amer, Amer Ahmad
- Combustion and Flame, Vol. 159, Issue 2
A crossed beam and ab initio investigation on the formation of vinyl boron monoxide (C2H3BO; X1A′) via reaction of boron monoxide (11BO; X2Σ+) with ethylene (C2H4; X1Ag)
journal, January 2012
- Parker, Dorian S. N.; Zhang, Fangtong; Maksyutenko, Pavlo
- Physical Chemistry Chemical Physics, Vol. 14, Issue 31
Unexpected Chemistry from the Reaction of Naphthyl and Acetylene at Combustion-Like Temperatures
journal, March 2015
- Parker, Dorian S. N.; Kaiser, Ralf. I.; Bandyopadhyay, Biswajit
- Angewandte Chemie, Vol. 127, Issue 18
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
text, January 1988
- Robert, Parr,; Chengteh, Lee,; Weitao, Yang,
- The University of North Carolina at Chapel Hill University Libraries
Gas‐Phase Synthesis of Triphenylene (C 18 H 12 )
journal, March 2019
- Zhao, Long; Xu, Bo; Ablikim, Utuq
- ChemPhysChem, Vol. 20, Issue 6