Kinetics of the gas-phase thermal decomposition of 3-bromopropene

Nisar, Jan; Awan, Iftikhar A.

doi:10.1134/s0023158411040100

Cited by 5 publications

(9 citation statements)

References 10 publications

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“…and agree reasonably with those derived by Maccoll and with the Benson’s recommended rate constants for reaction () . On the other hand, the studies of Kim and Nisar and Awan conduce to rate constants for channel () ∼2 orders of magnitude higher than those obtained in the present investigation for that channel. Also in ref , rate constants for the global reaction were determined.…”

Section: Resultssupporting

confidence: 91%

“…On the other hand, the studies of Kim and Nisar and Awan conduce to rate constants for channel () ∼2 orders of magnitude higher than those obtained in the present investigation for that channel. Also in ref , rate constants for the global reaction were determined. The obtained results indicate that reaction () is the main channel.…”

Section: Resultscontrasting

confidence: 82%

“…In fact, the present rate constants are a factor of ∼2 smaller than those reported by Szwarc et al and Tsang . Conversely, our calculations underestimate by factors close to 12 and 30 the results of Maccoll and Nisar and Awan, respectively. Some time ago, Benson and O’Neal suggested that the static experiments of Macoll could be perturbed by a chain component.…”

Section: Resultscontrasting

confidence: 75%

“…The calculated rate constants are in good agreement with those reported by Maccoll, 5 Szwarc et al, 6 Benson and O'Neal 7 and Tsang, 8 but they differ from the results of Kim et al 9 and Nisar and Awan. 10 However, it appears interesting to mention that a coupled kinetic analysis of reactions (1) and (2) in terms of a two-channel master-equation analysis should be of considerable interest to test our estimations. In addition, a standard enthalpy of formation for the 3-bromopropene at 298 K of 10.6 ± 1.5 kcal mol −1 was estimated.…”

Section: Discussionmentioning

confidence: 99%

“…Under these conditions, only process (1) was assumed important, being the derived activation energy of 50.04 kcal mol –1 and the preexponential factor of 2.6 × 10 13 s –1 . More recently, Nisar and Awan investigated the pyrolysis of pure 3-bromopropene in a static Pyrex reaction vessel at 568.2–653.2 K and 14–64 Torr . They analyzed the two possible primary processes (1) and (2), and the only products observed were allene and 1,5-hexadiene.…”

Section: Introductionmentioning

confidence: 99%

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Thermal Decomposition of 3-Bromopropene. A Theoretical Kinetic Investigation

et al. 2016

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A detailed kinetic study of the gas-phase thermal decomposition of 3-bromopropene over wide temperature and pressure ranges was performed. Quantum chemical calculations employing the density functional theory methods B3LYP, BMK, and M06-2X and the CBS-QB3 and G4 ab initio composite models provide the relevant part of the potential energy surfaces and the molecular properties of the species involved in the CH2═CH-CH2Br → CH2═C═CH2 + HBr (1) and CH2═CH-CH2Br → CH2═CH-CH2 + Br (2) reaction channels. Transition-state theory and unimolecular reaction rate theory calculations show that the simple bond fission reaction ( 2 ) is the predominant decomposition channel and that all reported experimental studies are very close to the high-pressure limit of this process. Over the 500-1400 K range a rate constant for the primary dissociation of k2,∞ = 4.8 × 10(14) exp(-55.0 kcal mol(-1)/RT) s(-1) is predicted at the G4 level. The calculated k1,∞ values lie between 50 to 260 times smaller. A value of 10.6 ± 1.5 kcal mol(-1) for the standard enthalpy of formation of 3-bromopropene at 298 K was estimated from G4 thermochemical calculations.

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Section: Resultssupporting

confidence: 91%

Section: Resultscontrasting

confidence: 82%

Section: Resultscontrasting

confidence: 75%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Thermal Decomposition of 3-Bromopropene. A Theoretical Kinetic Investigation

et al. 2016

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Kinetics of the pyrolysis of cobalt-impregnated sesame stalk biomass

Nisar

Ali

Malana

et al. 2019

Biomass Conv. Bioref.

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In this work, thermogravimetric analysis of sesame biomass samples was conducted in inert atmosphere at heating rate of 10 °C/min in the temperature range 30-1000 °C. Kinetic parameters were calculated applying the Coats-Redfern (CR) method. TG/DTG of sesame biomass showed that pyrolysis mainly occurred in the temperature range 205-412 °C. Therefore, the biomass was thermally decomposed in the same temperature range in the presence of cobalt oxide in an indigenously made salt bath furnace. The pyrolysis oil was collected and analyzed using GC-MS. The Physicochemical properties of the oil were determined, and the results have shown that sesame biomass can be utilized as fuel if the oil obtained from it is properly upgraded to make it equivalent to commercial fuel.

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