A computational study of the reaction of C<sub>2</sub> with CH<sub>4</sub>

Richardson, Steven L.; Francisco, Joseph S.

doi:10.1080/00268979400101751

Cited by 9 publications

(21 citation statements)

References 9 publications

(11 reference statements)

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“…The main loss processes are photodissociation and reaction with C 2 H. The rate constant for the C 2 H + C 2 H 5 CN reaction is estimated to be similar to the one for the C 2 H + C 2 H 6 reaction. The C 2 H + CH 3 CN rate constant (Nizamov and Leone, 2004a,b) is similar to the C 2 H + CH 4 rate constant (Paramo et al, 2008;Richardson and Francisco, 1994;Matsugi et al, 2010;Canosa et al, 2007;Horner et al, 1995) indicating little effect of the ACN group. We consider a similar low reactivity with C 2 H 3 as for HCN.…”

Section: Propionitrile (C 2 H 5 Cn)mentioning

confidence: 78%

The neutral photochemistry of nitriles, amines and imines in the atmosphere of Titan

Loison

Hébrard

Dobrijévic

et al. 2015

Icarus

141

287

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Section: Propionitrile (C 2 H 5 Cn)mentioning

confidence: 78%

The neutral photochemistry of nitriles, amines and imines in the atmosphere of Titan

Loison

Hébrard

Dobrijévic

et al. 2015

Icarus

141

287

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“…[8][9][10] Indeed, the ethynyl radical C 2 H is one of the most abundant polyatomic species in carbon-rich stars and interstellar clouds. 12 In addition, the C 2 H radical is known as the product of some reactions like C 2 ϩCH 4 , 13 CϩC 2 H 2 14 and as the major product of the photodissociation of acetylene. 12 In addition, the C 2 H radical is known as the product of some reactions like C 2 ϩCH 4 , 13 CϩC 2 H 2 14 and as the major product of the photodissociation of acetylene.…”

Section: Introductionmentioning

confidence: 99%

Time-dependent quantum wave packet study of the C+CH reaction

Tang

Chen

Han

et al. 2001

The Journal of Chemical Physics

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The quantum dynamics of the CϩCH reaction has been studied by means of time-dependent quantum wave packet calculation on 1AЈ potential energy surface. Initial state-specific total reaction probabilities and integral cross section are calculated, and the rate constants obtained are in reasonably good agreement with experimental measurement. Although a deep well is present in the potential surface, no long-lived resonances are found from the dynamics calculation and the reaction proceeds by a direct mechanism, similar to that of O( 1 D)ϩH 2 reaction. Stereodynamics study of the reaction is carried out by transforming the scattering result to stereodynamics ͑SD͒ representation at zero total angular momentum. The SD result shows that the CϩCH reaction proceeds from almost all attack angles with a preference for attacking at the C side of CH ͑molecule or radical͒ by the carbon atom.

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“…2 The C 2 H radical is formed in Titan's atmosphere by the photolysis of acetylene. [3][4][5][6][7][8][9][10] Moreover it is also produced via some reactions such as C 2 + CH 4 , 11 and H + C 2 H 2 12 and acts as a source of C 2 and CH through a photo-dissociation process. 13 It plays an important role for the growth of larger organic molecules such as polycyclic aromatic hydrocarbons (PAHs) in interstellar media, as the zero-entrance barrier reaction of C 2 H with acetylene is the fundamental step for the formation of longer chain polyynes.…”

Section: Introductionmentioning

confidence: 99%

The association reaction between C2H and 1-butyne: a computational chemical kinetics study

Mandal

Mondal

Das

2011

Phys. Chem. Chem. Phys.

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The potential energy surfaces (PES) for the reaction of the C(2)H radical with 1-butyne (C(4)H(6)) have been studied using the CBS-QB3 method. Density functional B3LYP/cc-pVTZ and M06-2X/6-311++G(d,p) calculations have also been performed to analyze the reaction energetics. For detailed theoretical calculation on the total reaction mechanism, the initial association reactions on more and less substituted C atoms of 1-butyne are treated separately followed by a variational transition state theory (VTST) calculation to obtain reaction rates. The successive unimolecular reactions from the association reaction complexes are subjected to Rice-Ramsperger-Kassel-Marcus (RRKM) calculations for reaction rate constants and product branching ratios. The calculated rate constants in the temperature range 70-295 K for both the association reactions are found to be highly temperature dependent at low temperatures, which is contrary to the experimental findings of temperature independent association rates. We have explained this observation with the help of variational nature of the transition states, and we found a "loose" transition state at low temperatures. The calculated product branching ratios for the unimolecular reactions generally agree with the available experimental data, although some channels show a significant method dependency and therefore the correlation with experiment is lost to some extent. Our detailed reaction energetics calculations confirm that the C(2)H + C(4)H(6) reaction proceeds without an entrance barrier and leads to the important products ethynylallene + CH(3), 1,3-hexadiyne + H, 3,4-hexadiene-1-yne + H, 2-ethynyl-1,3-butadiene + H, 3,4-dimethylenecyclobut-1-ene + H and fulvene + H exothermic by 25-75 kcal mol(-1), with strong dependence of the product distribution on the association mode of C(2)H with C(4)H(6), making these reactions fast under low temperature conditions of Titan's atmosphere. Therefore this study can provide a detailed picture of the complex hydrocarbon formation mechanism in the upper atmosphere.

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A computational study of the reaction of C₂ with CH₄

Cited by 9 publications

References 9 publications

The neutral photochemistry of nitriles, amines and imines in the atmosphere of Titan

The neutral photochemistry of nitriles, amines and imines in the atmosphere of Titan

Time-dependent quantum wave packet study of the C+CH reaction

The association reaction between C2H and 1-butyne: a computational chemical kinetics study

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A computational study of the reaction of C2 with CH4

Cited by 9 publications

References 9 publications

The neutral photochemistry of nitriles, amines and imines in the atmosphere of Titan

The neutral photochemistry of nitriles, amines and imines in the atmosphere of Titan

Time-dependent quantum wave packet study of the C+CH reaction

The association reaction between C2H and 1-butyne: a computational chemical kinetics study

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A computational study of the reaction of C₂ with CH₄