Application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorine

Piansawan, Tammarat; Kungwan, Nawee; Jungsuttiwong, Siriporn

doi:10.1016/j.comptc.2013.02.010

Cited by 8 publications

(5 citation statements)

References 31 publications

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“…Additionally, the global reaction is the sum of various free radical reactions. The application of transition state theory [45,46] that can provide more basic information regarding the reaction rates of elementary chemical reactions, needing a further investigation.…”

Section: G14mentioning

confidence: 99%

Pyrolysis behavior and kinetic study of phenol as tar model compound in micro fluidized bed reactor

Gai

Dong

et al. 2015

International Journal of Hydrogen Energy

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Section: G14mentioning

confidence: 99%

Pyrolysis behavior and kinetic study of phenol as tar model compound in micro fluidized bed reactor

Gai

Dong

et al. 2015

International Journal of Hydrogen Energy

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“…For free radical reactions, the bond dissociation energy was considered equal to the activation energy. All processes were calculated at default conditions (298 K, 0.1 MPa) with the Gaussian 16 suite of programs …”

Section: Methodsmentioning

confidence: 99%

“…All processes were calculated at default conditions (298 K, 0.1 MPa) with the Gaussian 16 suite of programs. 35…”

Section: Methodsmentioning

confidence: 99%

Density Functional Theory Study on the Mechanism of Biochar Gasification in CO₂ Environment

Tian

Wang

et al. 2020

Ind. Eng. Chem. Res.

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This work presents a comprehensive analysis on the CO2 gasification of Miscanthus derived biochar by using the combined experimental and computational methods. The empirical formula and 2D molecular model of the biochar were proposed based on the results from elemental analysis, Fourier infrared spectroscopy and solid-state 13 C-NMR spectroscopy. The Density Functional Theory (DFT) method was used to study the conversion of biochar to the gaseous products under the CO2 condition at the b3lyp / 6-31g (d, p) level. The reactants, intermediates, transition states and products during the CO2 gasification process were analyzed and the activation energy (ΔE) of each reaction step and thermodynamic parameters (Gibbs free energy ΔG and Enthalpy ΔH) were obtained. By comparing the kinetic and thermodynamic parameters of different reaction paths, it was found that the proposed Path 1 and Path 5 could occur spontaneously with the changes in Gibbs free energy (ΔG) being -182.6 kJ/mol and -170.6 kJ/mol, respectively. The order of the reaction path was Path 1 < Path 5 < Path 3 < Path 4 < Path 2, in terms of the degree of difficulty. It was also found that for the benzene ring having a ring-opening reaction, when the substituents were located in 2 and 3 carbon atoms or 2, 3 and 5 carbon atoms, the C-C bond between 1 and 6 carbon atoms was more prone to homolytic reaction than that between 1 and 2 carbon Atoms.

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“…Considering the quantum tunnelling effects, 30,53,61 the rate constant is multiplied by the quantum tunnelling factor h(T) as per eqn (7).…”

Section: Thermodynamics and Kinetics Of Reactionsmentioning

confidence: 99%

Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates

et al. 2021

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Application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorine

Cited by 8 publications

References 31 publications

Pyrolysis behavior and kinetic study of phenol as tar model compound in micro fluidized bed reactor

Pyrolysis behavior and kinetic study of phenol as tar model compound in micro fluidized bed reactor

Density Functional Theory Study on the Mechanism of Biochar Gasification in CO₂ Environment

Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates

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Application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorine

Cited by 8 publications

References 31 publications

Pyrolysis behavior and kinetic study of phenol as tar model compound in micro fluidized bed reactor

Pyrolysis behavior and kinetic study of phenol as tar model compound in micro fluidized bed reactor

Density Functional Theory Study on the Mechanism of Biochar Gasification in CO2 Environment

Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates

Contact Info

Product

Resources

About

Density Functional Theory Study on the Mechanism of Biochar Gasification in CO₂ Environment