A crossed molecular beams and computational study on the unusual reactivity of banana bonds of cyclopropane (c-C3H6;X1A$^{'}_{1}$) through insertion by ground state carbon atoms (C(3Pj))

Galimova, Galiya R.; Mebel, Alexander M.; Goettl, Shane J.; Yang, Zhenghai; Kaiser, Ralf I.

doi:10.1039/d2cp03293g

Title: A crossed molecular beams and computational study on the unusual reactivity of banana bonds of cyclopropane (c-C₃H₆;^{X¹A$$^{'}_{1}$$}) through insertion by ground state carbon atoms (C(³P_j))

Journal Article · Thu Sep 08 00:00:00 EDT 2022 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d2cp03293g· OSTI ID:1978874

Galimova, Galiya R. ^[1];

^[1];

^[2]; Yang, Zhenghai ^[2];

^[2]

Florida International Univ. (FIU), Miami, FL (United States)
Univ. of Hawaii at Manoa, Honolulu, HI (United States)

The mechanism and chemical dynamics of the reaction of ground electronic state atomic carbon C(³P_j) with cyclopropane c-C₃H₆ (X¹A$$^{'}_{1}$$) have been explored by combining crossed molecular beams experiments with electronic structure calculations of the pertinent triplet C₄H₆ potential energy surface and statistical computations of product branching ratios under single-collision conditions. The experimental findings suggest that the reaction proceeds via indirect scattering dynamics through triplet C₄H₆ reaction intermediate(s) leading to C₄H₅ product(s) plus atomic hydrogen via a tight exit transition state, with the overall reaction exoergicity evaluated as 231 ± 52 kJ mol^–1. The calculations indicate that C(³P_j) can easily insert into one of the three equivalent C–C ‘banana’ bonds of cyclopropane overcoming a low barrier of only 2 kJ mol^–1 following the formation of a van der Waals reactant complex stabilized by 15 kJ mol^–1. The carbon atom insertion into one of the six C–H bonds is also feasible via a slightly higher barrier of 5 kJ mol^–1. Here, these results highlight an unusual reactivity of cyclopropane's banana C–C bonds, which behave more like unsaturated C–C bonds with a π-character than saturated σ C–C bonds, which are known to be generally unreactive toward the ground electronic state atomic carbon such as in ethane (C₂H₆). The statistical theory predicts the overall product branching ratios at the experimental collision energy as 50% for 1-butyn-4-yl, 33% for 1,3-butadien-2-yl, i-C₄H₅, and 11% for 1,3-butadien-1-yl, n-C₄H₅, with i-C₄H₅ (230 kJ mol^–1 below the reactants) favored by the C–C insertion providing the best match with the experimentally observed reaction exoergicity. The C(³P_j) + c-C₃H₆ reaction is predicted to be a source of C₄H₅ radicals under the conditions where its low entrance barriers can be overcome, such as in planetary atmospheres or in circumstellar envelopes but not in cold molecular clouds. Both i- and n-C₄H₅ can further react with acetylene eventually producing the first aromatic ring and hence, the reaction of the atomic carbon with c-C₃H₆ can be considered as an initial step toward the formation of benzene.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Hawaii, Honolulu, HI (United States); Florida International Univ. (FIU), Miami, FL (United States)

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

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

OSTI ID:: 1978874

Alternate ID(s):: OSTI ID: 1887305

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 24, Issue 37; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (83)

Reaction of carbon atoms, C (2p2, 3P) with C2H2, C2H4 and C6H6: Overall rate constant and relative atomic hydrogen production Bergeat, Astrid; Loison, Jean-Christophe Physical Chemistry Chemical Physics, Vol. 3, Issue 11 https://doi.org/10.1039/b100656h	journal	January 2001
The Recombination of Propargyl Radicals: Solving the Master Equation Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 105, Issue 30 https://doi.org/10.1021/jp0102973	journal	August 2001
An experimental and theoretical investigation of the formation of C7H7 isomers in the bimolecular reaction of dicarbon molecules with 1,3-pentadiene Dangi, Beni B.; Parker, Dorian S. N.; Kaiser, Ralf I. Chemical Physics Letters, Vol. 607 https://doi.org/10.1016/j.cplett.2014.05.058	journal	June 2014
Crossed beam reactions of methylidyne [CH(X ² Π)] with D2-acetylene [C ₂ D ₂ (X ¹ Σ _g ⁺ )] and of D1-methylidyne [CD(X ² Π)] with acetylene [C ₂ H ₂ (X ¹ Σ _g ⁺ )] Kaiser, Ralf I.; Gu, Xibin; Zhang, Fangtong Phys. Chem. Chem. Phys., Vol. 14, Issue 2 https://doi.org/10.1039/C1CP22635E	journal	January 2012
Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory Krishnan, R.; Frisch, M. J.; Pople, J. A. The Journal of Chemical Physics, Vol. 72, Issue 7 https://doi.org/10.1063/1.439657	journal	April 1980
Scintillation Type Mass Spectrometer Ion Detector Daly, N. R. Review of Scientific Instruments, Vol. 31, Issue 3 https://doi.org/10.1063/1.1716953	journal	March 1960
Theory and modeling in combustion chemistry Miller, James A. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80249-9	journal	January 1996
Neutral Carbon in the Protoplanetary Nebulae CRL 618 and CRL 2688 Young, K. The Astrophysical Journal, Vol. 488, Issue 2 https://doi.org/10.1086/310926	journal	October 1997
Crossed molecular beam reactive scattering: from simple triatomic to multichannel polyatomic reactions Balucani, Nadia; Capozza, Giovanni; Leonori, Francesca International Reviews in Physical Chemistry, Vol. 25, Issue 1-2 https://doi.org/10.1080/01442350600641305	journal	January 2006
Understanding the chemical dynamics of the reactions of dicarbon with 1-butyne, 2-butyne, and 1,2-butadiene – toward the formation of resonantly stabilized free radicals Parker, Dorian S. N.; Maity, Surajit; Dangi, Beni B. Phys. Chem. Chem. Phys., Vol. 16, Issue 24 https://doi.org/10.1039/C4CP00639A	journal	January 2014
Transition state theory for collision complexes: product translational energy distributions Safron, S. A.; Weinstein, N. D.; Herschbach, D. R. Chemical Physics Letters, Vol. 12, Issue 4 https://doi.org/10.1016/0009-2614(72)80009-5	journal	January 1972
Introductory Lecture Frontiers of astrochemistry Williams, David A. Faraday Discussions, Vol. 109 https://doi.org/10.1039/a804023k	journal	January 1998
Atomic Carbon in Southern Hemisphere High‐Latitude Clouds Ingalls, James G.; Chamberlin, Richard A.; Bania, T. M. The Astrophysical Journal, Vol. 479, Issue 1 https://doi.org/10.1086/303876	journal	April 1997
Reaction of carbon atoms, C (2p2, 3P) with C3H4(allene and methylacetylene), C3H6(propylene) and C4H8(trans-butene): Overall rate constants and atomic hydrogen branching ratios. Loison, Jean-Christophe; Bergeat, Astrid Physical Chemistry Chemical Physics, Vol. 6, Issue 23 https://doi.org/10.1039/b410911b	journal	January 2004
Design of a modular and versatile interlock system for ultrahigh vacuum machines: A crossed molecular beam setup as a case study Guo, Ying; Gu, Xibin; Kawamura, Ed Review of Scientific Instruments, Vol. 77, Issue 3 https://doi.org/10.1063/1.2173074	journal	March 2006
A simple and efficient CCSD(T)-F12 approximation Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 127, Issue 22 https://doi.org/10.1063/1.2817618	journal	December 2007
A Free-Radical Pathway to Hydrogenated Phenanthrene in Molecular Clouds-Low Temperature Growth of Polycyclic Aromatic Hydrocarbons Thomas, Aaron M.; Lucas, Michael; Yang, Tao ChemPhysChem, Vol. 18, Issue 15 https://doi.org/10.1002/cphc.201700515	journal	June 2017
A complete look at a multiple pathway reaction: The reaction of O([sup 1]D) with ethane Shu, Jinian; Lin, Jim J.; Lee, Yuan T. The Journal of Chemical Physics, Vol. 114, Issue 1 https://doi.org/10.1063/1.1334905	journal	January 2001
A crossed beam and ab initio study of the C2(X1Σg+ /a3∏u)+C2H2(X1Σg+) reactions Kaiser, Ralf I.; Balucani, Nadia; Charkin, Dmitry O. Chemical Physics Letters, Vol. 382, Issue 1-2 https://doi.org/10.1016/j.cplett.2003.10.023	journal	November 2003
A combined crossed molecular beam and ab initio investigation of C2 and C3 elementary reactions with unsaturated hydrocarbonsâ€”pathways to hydrogen deficient hydrocarbon radicals in combustion flames Kaiser, Ralf I.; Le, Trung N.; Nguyen, Thanh L. Faraday Discussions, Vol. 119, Issue 1 https://doi.org/10.1039/b101967h	journal	September 2001
The molecular universe Fraser, Helen J.; McCoustra, Martin R. S.; Williams, David A. Astronomy & Geophysics, Vol. 43, Issue 2 https://doi.org/10.1046/j.1468-4004.2002.43210.x	journal	April 2002
Crossed‐beam reaction of C( ³ P _j ) with C ₂ H ₂ ( ¹ ∑ ⁺ _g ): Observation of tricarbon‐hydride C ₃ H Kaiser, R. I.; Lee, Yuan T.; Suits, Arthur G. The Journal of Chemical Physics, Vol. 103, Issue 23 https://doi.org/10.1063/1.469877	journal	December 1995
Formation of the Phenyl Radical [C ₆ H ₅ (X ² A ₁ )] under Single Collision Conditions: A Crossed Molecular Beam and ab Initio Study Zhang, Fangtong; Jones, Brant; Maksyutenko, Pavlo Journal of the American Chemical Society, Vol. 132, Issue 8 https://doi.org/10.1021/ja908559v	journal	March 2010
Experimental and theoretical investigations of the O([sup 1]D) reaction with cyclopropane Wang, Chia C.; Shu, Jinian; Lin, Jim J. The Journal of Chemical Physics, Vol. 116, Issue 19 https://doi.org/10.1063/1.1466468	journal	January 2002
Dynamics of the C+C2H2 reaction from differential and integral cross-section measurements in crossed-beam experiments Cartechini, L.; Bergeat, A.; Capozza, G. The Journal of Chemical Physics, Vol. 116, Issue 13 https://doi.org/10.1063/1.1456508	journal	April 2002
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 ) Balucani, Nadia; Mebel, Alexander M.; Lee, Yuan T. The Journal of Physical Chemistry A, Vol. 105, Issue 43 https://doi.org/10.1021/jp012073q	journal	November 2001
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 ) He, Chao; Zhao, Long; Thomas, Aaron M. The Journal of Physical Chemistry A, Vol. 123, Issue 26 https://doi.org/10.1021/acs.jpca.9b03746	journal	June 2019
Chemistry and the carbon arc Skell, Philip S.; Havel, James J.; McGlinchey, Michael J. Accounts of Chemical Research, Vol. 6, Issue 3 https://doi.org/10.1021/ar50063a003	journal	March 1973
Endoergic reactions of hyperthermal C(3P) with methane and acetylene Scholefield, M. R.; Choi, J. -H; Goyal, S. Chemical Physics Letters, Vol. 288, Issue 2-4 https://doi.org/10.1016/S0009-2614(98)00276-0	journal	May 1998
Experimental Investigation on the Formation of Carbon-Bearing Molecules in the Interstellar Medium via Neutral−Neutral Reactions Kaiser, Ralf I. Chemical Reviews, Vol. 102, Issue 5 https://doi.org/10.1021/cr970004v	journal	May 2002
Exchange reactions of alkali atoms with alkali halides: a collision complex mechanism Miller, W. B.; Safron, S. A.; Herschbach, D. R. Discussions of the Faraday Society, Vol. 44 https://doi.org/10.1039/df9674400108	journal	January 1967
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 Parker, Dorian S. N.; Yang, Tao; Kaiser, Ralf I. Chemical Physics Letters, Vol. 595-596 https://doi.org/10.1016/j.cplett.2014.02.013	journal	March 2014
Combined crossed molecular beams and ab initio investigation of the formation of carbon-bearing molecules in the interstellar medium via neutral–neutral reactions Kaiser, R. I.; Ochsenfeld, C.; Stranges, D. Faraday Discussions, Vol. 109 https://doi.org/10.1039/a800077h	journal	January 1998
Formation of resonantly stabilised free radicals via the reactions of atomic carbon, dicarbon, and tricarbon with unsaturated hydrocarbons: theory and crossed molecular beams experiments Mebel, Alexander M.; Kaiser, Ralf I. International Reviews in Physical Chemistry, Vol. 34, Issue 4 https://doi.org/10.1080/0144235X.2015.1075280	journal	October 2015
Detailed kinetic modeling of soot formation in shock-tube pyrolysis of acetylene Frenklach, Michael; Clary, David W.; Gardiner, William C. Symposium (International) on Combustion, Vol. 20, Issue 1 https://doi.org/10.1016/S0082-0784(85)80578-6	journal	January 1985
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
A kinetic model for the formation of aromatic hydrocarbons in premixed laminar flames D'Anna, Andrea; Violi, Angela Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80431-1	journal	January 1998
Combined Experimental and Computational Investigation of the Elementary Reaction of Ground State Atomic Carbon (C; ³ P _j ) with Pyridine (C ₅ H ₅ N; X ¹ A ₁ ) via Ring Expansion and Ring Degradation Pathways Lucas, Michael; Thomas, Aaron M.; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 122, Issue 12 https://doi.org/10.1021/acs.jpca.8b00756	journal	March 2018
Atomic Carbon in the Envelope of IRC +10216 Keene, Jocelyn; Young, K.; Phillips, T. G. The Astrophysical Journal, Vol. 415 https://doi.org/10.1086/187050	journal	September 1993
Atomic Carbon Emission from Individual Molecular Clouds in M33 Wilson, Christine D. The Astrophysical Journal, Vol. 487, Issue 1 https://doi.org/10.1086/310881	journal	September 1997
Modeling of the chemical complexities of flames Lindstedt, Peter Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80414-1	journal	January 1998
Carbon in the Diffuse Interstellar Medium Sofia, Ulysses J.; Cardelli, Jason A.; Guerin, Kenneth P. The Astrophysical Journal, Vol. 482, Issue 1 https://doi.org/10.1086/310681	journal	June 1997
Characteristics and diagnostics of an ultrahigh vacuum compatible laser ablation source for crossed molecular beam experiments Gu, Xibin; Guo, Ying; Kawamura, Ed Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 24, Issue 3 https://doi.org/10.1116/1.2194935	journal	May 2006
Crossed‐beam reaction of carbon atoms with hydrocarbon molecules. II. Chemical dynamics of n ‐C ₄ H ₃ formation from reaction of C( ³ P _j ) with methylacetylene, CH ₃ CCH ( X ¹ A ₁ ) Kaiser, R. I.; Stranges, D.; Lee, Y. T. The Journal of Chemical Physics, Vol. 105, Issue 19 https://doi.org/10.1063/1.472677	journal	November 1996
Effect of fuel structure on pathways to soot Frenklach, Michael; Clary, David W.; Gardiner, William C. Symposium (International) on Combustion, Vol. 21, Issue 1 https://doi.org/10.1016/S0082-0784(88)80337-0	journal	January 1988
A crossed beams study of the reaction of carbon atoms, C(³P_j), with vinyl cyanide, C₂H₃CN(X¹A′)—investigating the formation of cyano propargyl radicals Guo, Y.; Gu, X.; Zhang, F. Phys. Chem. Chem. Phys., Vol. 8, Issue 46 https://doi.org/10.1039/B611936K	journal	January 2006
Atomic Carbon in the Circumstellar Envelopes of Evolved Stars van der Veen, W. E. C. J.; Huggins, P. J.; Matthews, H. E. The Astrophysical Journal, Vol. 505, Issue 2 https://doi.org/10.1086/306191	journal	October 1998
Simplified CCSD(T)-F12 methods: Theory and benchmarks Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3054300	journal	February 2009
Modeling of Aromatic and Polycyclic Aromatic Hydrocarbon Formation in Premixed Methane and Ethane Flames Marinov, N. M.; Pitz, W. J.; Westbrook, C. K. Combustion Science and Technology, Vol. 116-117, Issue 1-6 https://doi.org/10.1080/00102209608935550	journal	August 1996
Concluding Remarks Miller, James A. Faraday Discussions, Vol. 119, Issue 1 https://doi.org/10.1039/b108245k	journal	November 2001
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
Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching Ratios of the C( ³ P) + CH ₄ Reaction Kim, Gap-Sue; Nguyen, Thanh Lam; Mebel, Alexander M. The Journal of Physical Chemistry A, Vol. 107, Issue 11 https://doi.org/10.1021/jp0261410	journal	March 2003
Flash Photolysis of Carbon Suboxide: Absolute Rate Constants for Reactions of C(FormulaP) and C(Formula) with HFormula, NFormula, CO, NO, OFormula and CHFormula Braun, W.; Bass, A. M.; Davis, D. D. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 312, Issue 1510 https://doi.org/10.1098/rspa.1969.0168	journal	September 1969
Density‐functional thermochemistry. II. The effect of the Perdew–Wang generalized‐gradient correlation correction Becke, Axel D. The Journal of Chemical Physics, Vol. 97, Issue 12 https://doi.org/10.1063/1.463343	journal	December 1992
Reaction mechanism of soot formation in flames Frenklach, Michael Physical Chemistry Chemical Physics, Vol. 4, Issue 11 https://doi.org/10.1039/b110045a	journal	February 2002
Gas-Phase Study of the Elementary Reaction of the D1-Ethynyl Radical (C₂D; X²Σ⁺) with Propylene (C₃H₆; X¹A′) under Single-Collision Conditions Goettl, Shane J.; He, Chao; Paul, Dababrata The Journal of Physical Chemistry A, Vol. 126, Issue 11 https://doi.org/10.1021/acs.jpca.2c00297	journal	March 2022
Investigating the Chemical Dynamics of the Reaction of Ground-State Carbon Atoms with Acetylene and Its Isotopomers Gu, Xibin; Guo, Ying; Zhang, Fangtong The Journal of Physical Chemistry A, Vol. 111, Issue 16 https://doi.org/10.1021/jp0674322	journal	April 2007
Gas-phase synthesis of benzene via the propargyl radical self-reaction Zhao, Long; Lu, Wenchao; Ahmed, Musahid Science Advances, Vol. 7, Issue 21 https://doi.org/10.1126/sciadv.abf0360	journal	May 2021
Crossed-beam studies on the dynamics of the C + C2H2 interstellar reaction leading to linear and cyclic C3H + H and C3 + H2 Costes, Michel; Daugey, Nicolas; Naulin, Christian Faraday Discussions, Vol. 133 https://doi.org/10.1039/b518300f	journal	January 2006
An Ab Initio Investigation of Reactions of Carbon Atoms, C( ³ P _j ), with C ₂ H ₄ and C ₃ H ₆ in the Interstellar Medium Kaiser, R. I.; Nguyen, T. L.; Le, T. N. The Astrophysical Journal, Vol. 561, Issue 2 https://doi.org/10.1086/323261	journal	November 2001
An ab Initio/RRKM Study of Product Branching Ratios in the Photodissociation of Buta-1,2- and -1,3-dienes and But-2-yne at 193 nm Lee, Hwa-Yu; Kislov, Vadim V.; Lin, Sheng-Hsien Chemistry - A European Journal, Vol. 9, Issue 3 https://doi.org/10.1002/chem.200390081	journal	February 2003
The reactivity of ground-state carbon atoms with unsaturated hydrocarbons in combustion flames and in the interstellar medium Kaiser, Ralf I.; Mebel, Alexander M. International Reviews in Physical Chemistry, Vol. 21, Issue 2 https://doi.org/10.1080/01442350210136602	journal	April 2002
A crossed beam investigation of the reactions of tricarbon molecules, <mml:math altimg="si6.gif" display="inline" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mtext>C</mml:mtext></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mrow><mml:mtext>X</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup><mml:msubsup><mml:mrow><mml:mi mathvariant="normal">Σ</mml:mi></mml:mrow><mml:mrow><mml:mtext>g</mml:mtext></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math>, with acetylene, <mml:math altimg="si7.gif" display="inline" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mtext>C</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mtext>H</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mrow><mml:mtext>X</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup><mml:msubsup><mml:mrow><mml:mi mathvariant="normal">Σ</mml:mi></mml:mrow><mml:mrow><mml:mtext>g</mml:mtext></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math>, ethylene, <mml:math altimg="si8.gif" display="inline" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mtext>C</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mtext>H</mml:mtext></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mrow><mml:mtext>X</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup><mml:msub><mml:mrow><mml:mtext>A</mml:mtext></mml:mrow><mml:mrow><mml:mtext>g</mml:mtext></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math>, and benzene, <mml:math altimg="si9.gif" display="inline" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mtext>C</mml:mtext></mml:mrow><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mtext>H</mml:mtext></mml:mrow><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mrow><mml:mtext>X</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup><mml:msub><mml:mrow><mml:mtext>A</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mtext>g</mml:mtext></mml:mrow></mml:msub><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math> Gu, Xibin; Guo, Ying; Mebel, Alexander M. Chemical Physics Letters, Vol. 449, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.10.041	journal	November 2007
O(1D) reaction with cyclopropane: Evidence of O atom insertion into the C–C bond Shu, Jinian; Lin, Jim J.; Wang, Chia C. The Journal of Chemical Physics, Vol. 115, Issue 1 https://doi.org/10.1063/1.1383792	journal	July 2001
Formation of polycyclic aromatic hydrocarbons and their growth to soot—a review of chemical reaction pathways Richter, H.; Howard, J. B. Progress in Energy and Combustion Science, Vol. 26, Issue 4-6 https://doi.org/10.1016/S0360-1285(00)00009-5	journal	August 2000
Neutral‐Neutral Reactions in the Interstellar Medium. I. Formation of Carbon Hydride Radicals via Reaction of Carbon Atoms with Unsaturated Hydrocarbons Kaiser, R. I.; Stranges, D.; Lee, Y. T. The Astrophysical Journal, Vol. 477, Issue 2 https://doi.org/10.1086/303745	journal	March 1997
Theoretical Study on the Mechanism of the Dissociation of Benzene. The C ₅ H ₃ + CH ₃ Product Channel Mebel, A. M.; Lin, S. H.; Yang, X. M. The Journal of Physical Chemistry A, Vol. 101, Issue 36 https://doi.org/10.1021/jp970596l	journal	September 1997
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
A high‐intensity multi‐purpose piezoelectric pulsed molecular beam source Proch, D.; Trickl, T. Review of Scientific Instruments, Vol. 60, Issue 4 https://doi.org/10.1063/1.1141006	journal	April 1989
Modeling the rich combustion of aliphatic hydrocarbons D’Anna, A.; violi, A.; D’Alessio, A. Combustion and Flame, Vol. 121, Issue 3 https://doi.org/10.1016/S0010-2180(99)00163-7	journal	March 2000
A Crossed Molecular Beam Study of the O(¹D) + C₃H₈ Reaction: Multiple Reaction Pathways Shu, Jinian; Lin, Jim J.; Lee, Yuan T. Journal of the American Chemical Society, Vol. 123, Issue 2 https://doi.org/10.1021/ja003456p	journal	December 2000
Unraveling the Formation of HCPH(X²A‘) Molecules in Extraterrestrial Environments: Crossed Molecular Beam Study of the Reaction of Carbon Atoms, C(³P_j), with Phosphine, PH₃(XA₁) Guo, Y.; Gu, X.; Zhang, F. The Journal of Physical Chemistry A, Vol. 111, Issue 17 https://doi.org/10.1021/jp066729x	journal	April 2007
Reactions of atomic carbon C(23 P J ) by kinetic absorption spectroscopy in the vacuum ultra-violet Husain, D.; Kirsch, L. J. Transactions of the Faraday Society, Vol. 67 https://doi.org/10.1039/tf9716702025	journal	January 1971
Experimental and modeling investigation of aromatic and polycyclic aromatic hydrocarbon formation in a premixed ethylene flame Castaldi, Marco J.; Marinov, Nick M.; Melius, Carl F. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80277-3	journal	January 1996
A chemical dynamics study of the reaction of the methylidyne radical (CH, X²Π) with dimethylacetylene (CH₃CCCH₃, X¹A_1g) He, Chao; Fujioka, Kazuumi; Nikolayev, Anatoliy A. Physical Chemistry Chemical Physics, Vol. 24, Issue 1 https://doi.org/10.1039/D1CP04443E	journal	January 2022
Crossed‐beam reaction of carbon atoms with hydrocarbon molecules. I. Chemical dynamics of the propargyl radical formation, C ₃ H ₃ ( X ² B ₂ ), from reaction of C( ³ P _j ) with ethylene, C ₂ H ₄ ( X ¹ A _g ) Kaiser, R. I.; Lee, Y. T.; Suits, A. G. The Journal of Chemical Physics, Vol. 105, Issue 19 https://doi.org/10.1063/1.472652	journal	November 1996
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) Kaiser, R. I.; Stranges, D.; Bevsek, H. M. The Journal of Chemical Physics, Vol. 106, Issue 12 https://doi.org/10.1063/1.473543	journal	March 1997
Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment Zhang, Jinmei; Valeev, Edward F. Journal of Chemical Theory and Computation, Vol. 8, Issue 9 https://doi.org/10.1021/ct3005547	journal	August 2012
A Combined Experimental and Theoretical Study on the Formation of Interstellar C3H Isomers Kaiser, R. I.; Ochsenfeld, C.; Head-Gordon, M. Science, Vol. 274, Issue 5292 https://doi.org/10.1126/science.274.5292.1508	journal	November 1996
Reactions of Hyperthermal C(3P) Generated by Laser Ablation with H2, HCl, HBr, and CH3OH Scholefield, M. R.; Goyal, S.; Choi, J. -H. The Journal of Physical Chemistry, Vol. 99, Issue 40 https://doi.org/10.1021/j100040a006	journal	October 1995
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 +]) Kaiser, R. I.; Mebel, A. M.; Lee, Y. T. The Journal of Chemical Physics, Vol. 114, Issue 1 https://doi.org/10.1063/1.1330232	journal	January 2001
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) Kaiser, R. I.; Chiong, C. C.; Asvany, O. The Journal of Chemical Physics, Vol. 114, Issue 8 https://doi.org/10.1063/1.1330233	journal	February 2001
A high‐intensity, pulsed supersonic carbon source with C( ³ P _j ) kinetic energies of 0.08–0.7 eV for crossed beam experiments Kaiser, R. I.; Suits, A. G. Review of Scientific Instruments, Vol. 66, Issue 12 https://doi.org/10.1063/1.1146061	journal	December 1995

Similar Records

Gas-Phase Formation of C₅H₆ Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X²Π) with 1,2-Butadiene (CH₃CHCCH₂; X¹A')

Journal Article · Mon Jan 04 00:00:00 EST 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1978874

He, Chao; Nikolayev, Anatoliy A.; Zhao, Long; +6 more

Crossed Beam Reactions of the Phenyl (C₆H₅; X²A₁) and Phenyl-d₅ Radical (C₆D₅; X²A₁) with 1,2-Butadiene (H₂CCCHCH₃; X¹A')

Journal Article · Mon Jun 02 00:00:00 EDT 2014 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1978874

Yang, Tao; Parker, Dorian S. N.; Dangi, Beni B.; +3 more

Combined Experimental and Computational Investigation of the Elementary Reaction of Ground State Atomic Carbon (C; ³P_j) with Pyridine (C₅H₅N; X¹A₁) via Ring Expansion and Ring Degradation Pathways

Journal Article · Mon Mar 12 00:00:00 EDT 2018 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1978874

Lucas, Michael; Thomas, Aaron M.; Kaiser, Ralf I.; +3 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemistry
Physics

Title: A crossed molecular beams and computational study on the unusual reactivity of banana bonds of cyclopropane (c-C3H6;X1A$$^{'}_{1}$$) through insertion by ground state carbon atoms (C(3Pj))

Citation Formats

References (83)

Similar Records

Related Subjects

Title: A crossed molecular beams and computational study on the unusual reactivity of banana bonds of cyclopropane (c-C₃H₆;^{X¹A$$^{'}_{1}$$}) through insertion by ground state carbon atoms (C(³P_j))