Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)–1,3-Butadiene (CH2CHCHCH2) System and the Formation of Toluene under Single Collision Conditions

Thomas, Aaron M.; He, Chao; Zhao, Long; Galimova, Galiya R.; Mebel, Alexander M.; Kaiser, Ralf I.

doi:10.1021/acs.jpca.9b00092

Title: Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH₃CC)–1,3-Butadiene (CH₂CHCHCH₂) System and the Formation of Toluene under Single Collision Conditions

Abstract

In our research, the crossed beams reactions of the 1-propynyl radical (CH₃CC; X²A₁) with 1,3-butadiene (CH₂CHCHCH₂; X¹Ag), 1,3-butadiene-d₆ (CD₂CDCDCD₂; X¹Ag), 1,3-butadiene-d₄ (CD₂CHCHCD₂; X¹Ag), and 1,3-butadiene-d₂ (CH₂CDCDCH₂; X¹Ag) were performed under single collision conditions at collision energies of about 40 kJ mol^–1. The underlying reaction mechanisms were unraveled through the combination of the experimental data with electronic structure calculations at the CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(d,p) + ZPE(B3LYP/6-311G(d,p) level of theory along with statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations. Together, these data suggest the formation of the thermodynamically most stable C₇H₈ isomer—toluene (C₆H₅CH₃)—via the barrierless addition of 1-propynyl to the 1,3-butadiene terminal carbon atom, forming a low-lying C₇H₉ intermediate that undergoes multiple isomerization steps resulting in cyclization and ultimately aromatization following hydrogen atom elimination. RRKM calculations predict that the thermodynamically less stable isomers 1,3-heptadien-5-yne, 5-methylene-1,3-cyclohexadiene, and 3-methylene-1-hexen-4-yne are also synthesized. Since the 1-propynyl radical may be present in cold molecular clouds such as TMC-1, this pathway could potentially serve as a carrier of the methyl group incorporating itself into methyl-substituted (poly)acetylenes or aromatic systems such as toluene via overall exoergic reaction mechanisms that are uninhibited by an entrance barrier. Such pathways are a necessary alternative to existing high energy reactions leading to toluene that are formally closedmore »« less

Authors:

^[1]; He, Chao ^[1]; Zhao, Long ^[1]; Galimova, Galiya R. ^[2];

^[3];

^[1]

Univ. of Hawaii at Manoa, Honolulu, HI (United States). Dept. of Chemistry
Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry; Samara National Research Univ. (Russia)
Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry

Publication Date:: Wed Apr 24 00:00:00 EDT 2019

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)

OSTI Identifier:: 1603095

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

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Additional Journal Information:: Journal Volume: 123; Journal Issue: 19; Journal ID: ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Hydrogen; Hydrocarbons; Chemical reactions; Aromatic compounds; Molecular structure

Citation Formats


                    Thomas, Aaron M., He, Chao, Zhao, Long, Galimova, Galiya R., Mebel, Alexander M., and Kaiser, Ralf I. Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)–1,3-Butadiene (CH2CHCHCH2) System and the Formation of Toluene under Single Collision Conditions.  United States: N. p., 2019. 
Web.  doi:10.1021/acs.jpca.9b00092.

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                    Thomas, Aaron M., He, Chao, Zhao, Long, Galimova, Galiya R., Mebel, Alexander M., & Kaiser, Ralf I. Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)–1,3-Butadiene (CH2CHCHCH2) System and the Formation of Toluene under Single Collision Conditions.  United States.  https://doi.org/10.1021/acs.jpca.9b00092

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                    Thomas, Aaron M., He, Chao, Zhao, Long, Galimova, Galiya R., Mebel, Alexander M., and Kaiser, Ralf I. Wed .  
"Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)–1,3-Butadiene (CH2CHCHCH2) System and the Formation of Toluene under Single Collision Conditions".  United States.  https://doi.org/10.1021/acs.jpca.9b00092.  https://www.osti.gov/servlets/purl/1603095.

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@article{osti_1603095,

  title        = {Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)–1,3-Butadiene (CH2CHCHCH2) System and the Formation of Toluene under Single Collision Conditions},

  author       = {Thomas, Aaron M. and He, Chao and Zhao, Long and Galimova, Galiya R. and Mebel, Alexander M. and Kaiser, Ralf I.},

  abstractNote = {In our research, the crossed beams reactions of the 1-propynyl radical (CH3CC; X2A1) with 1,3-butadiene (CH2CHCHCH2; X1Ag), 1,3-butadiene-d6 (CD2CDCDCD2; X1Ag), 1,3-butadiene-d4 (CD2CHCHCD2; X1Ag), and 1,3-butadiene-d2 (CH2CDCDCH2; X1Ag) were performed under single collision conditions at collision energies of about 40 kJ mol–1. The underlying reaction mechanisms were unraveled through the combination of the experimental data with electronic structure calculations at the CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(d,p) + ZPE(B3LYP/6-311G(d,p) level of theory along with statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations. Together, these data suggest the formation of the thermodynamically most stable C7H8 isomer—toluene (C6H5CH3)—via the barrierless addition of 1-propynyl to the 1,3-butadiene terminal carbon atom, forming a low-lying C7H9 intermediate that undergoes multiple isomerization steps resulting in cyclization and ultimately aromatization following hydrogen atom elimination. RRKM calculations predict that the thermodynamically less stable isomers 1,3-heptadien-5-yne, 5-methylene-1,3-cyclohexadiene, and 3-methylene-1-hexen-4-yne are also synthesized. Since the 1-propynyl radical may be present in cold molecular clouds such as TMC-1, this pathway could potentially serve as a carrier of the methyl group incorporating itself into methyl-substituted (poly)acetylenes or aromatic systems such as toluene via overall exoergic reaction mechanisms that are uninhibited by an entrance barrier. Such pathways are a necessary alternative to existing high energy reactions leading to toluene that are formally closed in the cold regions of space and are an important step toward understanding the synthesis of polycyclic aromatic hydrocarbons (PAHs) in space’s harsh extremes.},

  doi          = {10.1021/acs.jpca.9b00092},

  journal      = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},

  number       = 19,

  volume       = 123,

  place        = {United States},

  year         = {Wed Apr 24 00:00:00 EDT 2019},

  month        = {Wed Apr 24 00:00:00 EDT 2019}

}

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Journal Article Porfiriev, Denis P. ; Azyazov, Valeriy N. ; Mebel, Alexander M. - Physical Chemistry Chemical Physics. PCCP

Here, ab initio CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(d,p) calculations of the C₄H₅O₂ potential energy surface have been combined with Rice–Ramsperger–Kassel–Marcus Master Equation (RRKM-ME) calculations of temperature- and pressure-dependent rate constants and product branching ratios to unravel the mechanism and kinetics of the n-C₄H₅ + O₂ reaction. The results indicate that the reaction is fast, with the total rate constant being in the range of 3.4–5.6 × 10^–11 cm³ molecule^–1 s^–1. The main products include 1-oxo-n-butadienyl + O and acrolein + HCO, with their cumulative yield exceeding 90% at temperatures above 1500 K. Two conformers of 1-oxo-n-butadienyl + O are formed via a simple mechanismmore »« less
https://doi.org/10.1039/d1cp00567g

Full Text Available
A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH₃CC; X²A₁) with ethylene (H₂CCH₂; X¹A_1g) and the formation of 1-penten-3-yne (CH₂CHCCCH₃; X¹ A')

Journal Article He, Chao ; Zhao, Long ; Thomas, Aaron M. ; ... - Physical Chemistry Chemical Physics. PCCP

The crossed molecular beam reactions of the 1-propynyl radical (CH₃CC; X²A₁) with ethylene (H₂CCH₂; X¹A_1g) and ethylene-d4 (D₂CCD₂; X¹A_1g) 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 withmore »« less
Cited by 6
https://doi.org/10.1039/c9cp04073k

Full Text Available
Elucidating the chemical dynamics of the elementary reactions of the 1-propynyl radical (CH₃CC; X²A₁) with 2-methylpropene ((CH₃)₂CCH₂; X¹A₁)

Journal Article Medvedkov, Iakov A. ; Nikolayev, Anatoliy A. ; Yang, Zhenghai ; ... - Physical Chemistry Chemical Physics. PCCP

Exploiting the crossed molecular beam technique, we studied the reaction of the 1-propynyl radical (CH₃CC; X²A₁) with 2-methylpropene (isobutylene; (CH₃)₂CCH₂; X¹A₁) at a collision energy of 38 ± 3 kJ mol^–1. The experimental results along with ab initio and statistical calculations revealed that the reaction has no entrance barrier and proceeds via indirect scattering dynamics involving C₇H₁₁ intermediates with lifetimes longer than their rotation period(s). The reaction is initiated by the addition of the 1-propynyl radical with its radical center to the π-electron density at the C1 and/or C2 position in 2-methylpropene. Further, the C₇H₁₁ intermediate formed from the C1more »« less
https://doi.org/10.1039/d3cp05872g
Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C₁₂H₂₆)

Journal Article Zhao, Long ; Yang, Tao ; Kaiser, Ralf I. ; ... - Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

In this paper, we investigated temperature-dependent products in the pyrolysis of helium-seeded n-dodecane, which represents a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) aviation fuel. The experiments were performed in a high temperature chemical reactor over a temperature range of 1200 K to 1600 K at a pressure of 600 Torr, with in situ identification of the nascent products in a supersonic molecular beam using single photon vacuum ultraviolet (VUV) photoionization coupled with the analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). For the first time, the initial decomposition products of n-dodecane—including radicals and thermallymore »« less
Cited by 21
https://doi.org/10.1021/acs.jpca.6b11817

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Title: Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)–1,3-Butadiene (CH2CHCHCH2) System and the Formation of Toluene under Single Collision Conditions

Abstract

Citation Formats

Notiz über Trinitrotoluol journal, January 1863

VOC composition of current motor vehicle fuels and vapors, and collinearity analyses for receptor modeling journal, March 2012

Modeling of two- and three-ring aromatics formation in the pyrolysis of toluene journal, January 2013

Pyrene synthesis in circumstellar envelopes and its role in the formation of 2D nanostructures journal, March 2018

Low-temperature formation of polycyclic aromatic hydrocarbons in Titan’s atmosphere journal, October 2018

Investigation on the pyrolysis and oxidation of toluene over a wide range conditions. I. Flow reactor pyrolysis and jet stirred reactor oxidation journal, January 2015

H-Abstraction reactions by OH, HO 2 , O, O 2 and benzyl radical addition to O 2 and their implications for kinetic modelling of toluene oxidation journal, January 2018

Detailed kinetic modeling of soot formation in shock-tube pyrolysis of acetylene journal, January 1985

Hydrogen Abstraction/Acetylene Addition Revealed journal, June 2014

Hydrogen-Abstraction/Acetylene-Addition Exposed journal, October 2016

The inner wind of IRC+10216 revisited: new exotic chemistry and diagnostic for dust condensation in carbon stars journal, August 2012

Laboratory astrochemistry: catalytic conversion of acetylene to polycyclic aromatic hydrocarbons over SiC grains journal, January 2016

Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth journal, September 2018

Kinetic modeling study of benzene and PAH formation in laminar methane flames journal, May 2015

Polycyclic aromatic hydrocarbon (PAH) formation from benzyl radicals: a reaction kinetics study journal, January 2016

Kinetic modeling study of toluene pyrolysis at low pressure journal, September 2010

An experimental and theoretical study of toluene pyrolysis with tunable synchrotron VUV photoionization and molecular-beam mass spectrometry journal, November 2009

Selective Formation of Indene through the Reaction of Benzyl Radicals with Acetylene journal, April 2015

Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames journal, January 2017

Polar curved polycyclic aromatic hydrocarbons in soot formation journal, January 2019

Formation of Curvature Subunit of Carbon in Combustion journal, July 2016

Interstellar Chemistry: A Strategy for Detecting Polycyclic Aromatic Hydrocarbons in Space journal, March 2005

Formation of small PAHs in laminar premixed low-pressure propene and cyclopentene flames: Experiment and modeling journal, January 2008

On the formation and decomposition of C7H8 journal, January 2007

A Combined Experimental and Theoretical Study on the Gas-Phase Synthesis of Toluene under Single Collision Conditions journal, June 2013

A crossed beam and ab initio study of the C2(X1Σg+ /a3∏u)+C2H2(X1Σg+) reactions journal, November 2003

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

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

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

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

Untangling the chemical evolution of Titan's atmosphere and surface–from homogeneous to heterogeneous chemistry journal, January 2010

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

Reaction dynamics of carbon-bearing radicals in circumstellar envelopes of carbon stars journal, January 2006

Molecular-beam scattering report, July 1983

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

A simple and efficient CCSD(T)-F12 approximation journal, December 2007

Simplified CCSD(T)-F12 methods: Theory and benchmarks journal, February 2009

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment journal, August 2012

Photodissociation of benzene under collision-free conditions: An ab initio /Rice–Ramsperger–Kassel–Marcus study journal, April 2004

Exchange reactions of alkali atoms with alkali halides: a collision complex mechanism journal, January 1967

Molecular Reaction Dynamics book, January 2005

A Crossed Molecular Beam Study of the Phenyl Radical Reaction with 1,3-Butadiene and its Deuterated Isotopologues journal, January 2009

A Plasmon Resonance in Dehydrogenated Coronene (C 24 H x ) and Its Cations and the Origin of the Interstellar Extinction Band at 217.5 Nanometers journal, February 2006

Electronic Spectroscopy of Medium-Sized Polycyclic Aromatic Hydrocarbons: Implications for the Carriers of the 2175 Å uv bump journal, February 2010

Can Neutral and Ionized Polycyclic Aromatic Hydrocarbons be Carriers of the Ultraviolet Extinction bump and the Diffuse Interstellar Bands? journal, October 2011

Interstellar polycyclic aromatic hydrocarbons - The infrared emission bands, the excitation/emission mechanism, and the astrophysical implications journal, September 1989

The Infrared Spectrum of Protonated Naphthalene and its Relevance for the Unidentified Infrared Bands journal, August 2009

[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 journal, January 2001

Detection of the aromatic molecule benzonitrile ( c -C 6 H 5 CN) in the interstellar medium journal, January 2018

Formation of benzene in the interstellar medium journal, December 2010

Crossed beam reaction of cyano radicals with hydrocarbon molecules. I. Chemical dynamics of cyanobenzene (C6H5CN; X 1A1) and perdeutero cyanobenzene (C6D5CN; X 1A1) formation from reaction of CN(X 2Σ+) with benzene C6H6(X 1A1g), and d6-benzene C6D6(X 1A1g) journal, October 1999

On the formation and the isomer specific detection of methylacetylene (CH 3 CCH), propene (CH 3 CHCH 2 ), cyclopropane (c-C 3 H 6 ), vinylacetylene (CH 2 CHCCH), and 1,3-butadiene (CH 2 CHCHCH 2 ) from interstellar methane ice analogues journal, January 2019

Photodissociation dynamics of propyne at 157 nm journal, April 2000

Discrimination of product isomers in the photodissociation of propyne and allene at 193 nm journal, March 1999

H and D release in ∼243.1 nm photolysis of vibrationally excited 3ν1, 4ν1, and 4νCD overtones of propyne-d3 journal, May 2004

The increasing chemical complexity of the Taurus dark clouds - Detection of CH3CCH and C4H journal, August 1981

The detection of interstellar methyldiacetylene (CH3C4H) journal, July 1984

The detection of interstellar methyl-diacetylene journal, November 1984

Methyltriacetylene (CH 3 C 6 H) toward TMC-1: The Largest Detected Symmetric Top journal, April 2006

A Barrierless Pathway Accessing the C9H9 and C9H8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl journal, November 2019

A Barrierless Pathway Accessing the C9H9 and C9H8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl journal, November 2019

Title: Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH₃CC)–1,3-Butadiene (CH₂CHCHCH₂) System and the Formation of Toluene under Single Collision Conditions

Notiz über Trinitrotoluol
journal, January 1863

VOC composition of current motor vehicle fuels and vapors, and collinearity analyses for receptor modeling
journal, March 2012

Modeling of two- and three-ring aromatics formation in the pyrolysis of toluene
journal, January 2013

Pyrene synthesis in circumstellar envelopes and its role in the formation of 2D nanostructures
journal, March 2018

Low-temperature formation of polycyclic aromatic hydrocarbons in Titan’s atmosphere
journal, October 2018

Investigation on the pyrolysis and oxidation of toluene over a wide range conditions. I. Flow reactor pyrolysis and jet stirred reactor oxidation
journal, January 2015

H-Abstraction reactions by OH, HO ₂ , O, O ₂ and benzyl radical addition to O ₂ and their implications for kinetic modelling of toluene oxidation
journal, January 2018

Detailed kinetic modeling of soot formation in shock-tube pyrolysis of acetylene
journal, January 1985

Hydrogen Abstraction/Acetylene Addition Revealed
journal, June 2014

Hydrogen-Abstraction/Acetylene-Addition Exposed
journal, October 2016

The inner wind of IRC+10216 revisited: new exotic chemistry and diagnostic for dust condensation in carbon stars
journal, August 2012

Laboratory astrochemistry: catalytic conversion of acetylene to polycyclic aromatic hydrocarbons over SiC grains
journal, January 2016

Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth
journal, September 2018

Kinetic modeling study of benzene and PAH formation in laminar methane flames
journal, May 2015

Polycyclic aromatic hydrocarbon (PAH) formation from benzyl radicals: a reaction kinetics study
journal, January 2016

Kinetic modeling study of toluene pyrolysis at low pressure
journal, September 2010

An experimental and theoretical study of toluene pyrolysis with tunable synchrotron VUV photoionization and molecular-beam mass spectrometry
journal, November 2009

Selective Formation of Indene through the Reaction of Benzyl Radicals with Acetylene
journal, April 2015

Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames
journal, January 2017

Polar curved polycyclic aromatic hydrocarbons in soot formation
journal, January 2019

Formation of Curvature Subunit of Carbon in Combustion
journal, July 2016

Interstellar Chemistry: A Strategy for Detecting Polycyclic Aromatic Hydrocarbons in Space
journal, March 2005

Formation of small PAHs in laminar premixed low-pressure propene and cyclopentene flames: Experiment and modeling
journal, January 2008

On the formation and decomposition of C7H8
journal, January 2007

A Combined Experimental and Theoretical Study on the Gas-Phase Synthesis of Toluene under Single Collision Conditions
journal, June 2013

A crossed beam and ab initio study of the C2(X1Σg+ /a3∏u)+C2H2(X1Σg+) reactions
journal, November 2003

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

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

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

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

Untangling the chemical evolution of Titan's atmosphere and surface–from homogeneous to heterogeneous chemistry
journal, January 2010

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

Reaction dynamics of carbon-bearing radicals in circumstellar envelopes of carbon stars
journal, January 2006

Molecular-beam scattering
report, July 1983

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

A simple and efficient CCSD(T)-F12 approximation
journal, December 2007

Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment
journal, August 2012

Photodissociation of benzene under collision-free conditions: An ab initio /Rice–Ramsperger–Kassel–Marcus study
journal, April 2004

Exchange reactions of alkali atoms with alkali halides: a collision complex mechanism
journal, January 1967

Molecular Reaction Dynamics
book, January 2005

A Crossed Molecular Beam Study of the Phenyl Radical Reaction with 1,3-Butadiene and its Deuterated Isotopologues
journal, January 2009

A Plasmon Resonance in Dehydrogenated Coronene (C ₂₄ H _x ) and Its Cations and the Origin of the Interstellar Extinction Band at 217.5 Nanometers
journal, February 2006

Electronic Spectroscopy of Medium-Sized Polycyclic Aromatic Hydrocarbons: Implications for the Carriers of the 2175 Å uv bump
journal, February 2010

Can Neutral and Ionized Polycyclic Aromatic Hydrocarbons be Carriers of the Ultraviolet Extinction bump and the Diffuse Interstellar Bands?
journal, October 2011

Interstellar polycyclic aromatic hydrocarbons - The infrared emission bands, the excitation/emission mechanism, and the astrophysical implications
journal, September 1989

The Infrared Spectrum of Protonated Naphthalene and its Relevance for the Unidentified Infrared Bands
journal, August 2009

[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
journal, January 2001

Detection of the aromatic molecule benzonitrile ( c -C ₆ H ₅ CN) in the interstellar medium
journal, January 2018

Formation of benzene in the interstellar medium
journal, December 2010

Crossed beam reaction of cyano radicals with hydrocarbon molecules. I. Chemical dynamics of cyanobenzene (C6H5CN; X 1A1) and perdeutero cyanobenzene (C6D5CN; X 1A1) formation from reaction of CN(X 2Σ+) with benzene C6H6(X 1A1g), and d6-benzene C6D6(X 1A1g)
journal, October 1999

On the formation and the isomer specific detection of methylacetylene (CH ₃ CCH), propene (CH ₃ CHCH ₂ ), cyclopropane (c-C ₃ H ₆ ), vinylacetylene (CH ₂ CHCCH), and 1,3-butadiene (CH ₂ CHCHCH ₂ ) from interstellar methane ice analogues
journal, January 2019

Photodissociation dynamics of propyne at 157 nm
journal, April 2000

Discrimination of product isomers in the photodissociation of propyne and allene at 193 nm
journal, March 1999

H and D release in ∼243.1 nm photolysis of vibrationally excited 3ν1, 4ν1, and 4νCD overtones of propyne-d3
journal, May 2004

The increasing chemical complexity of the Taurus dark clouds - Detection of CH3CCH and C4H
journal, August 1981

The detection of interstellar methyldiacetylene (CH3C4H)
journal, July 1984

The detection of interstellar methyl-diacetylene
journal, November 1984

Methyltriacetylene (CH ₃ C ₆ H) toward TMC-1: The Largest Detected Symmetric Top
journal, April 2006

A Barrierless Pathway Accessing the C9H9 and C9H8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl
journal, November 2019

A Barrierless Pathway Accessing the C9H9 and C9H8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl
journal, November 2019