Kinetic study of the CN + C<sub>2</sub>H<sub>6</sub> hydrogen abstraction reaction based on an analytical potential energy surface

Espinosa-Garcia, Joaquin; Bhowmick, Somnath

doi:10.1039/d3cp05930h

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp05930h

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Kinetic study of the CN + C₂H₆ hydrogen abstraction reaction based on an analytical potential energy surface

Joaquin Espinosa-Garcia,

Somnath Bhowmick

Abstract: The temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature...

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Role of the Vibrational and Translational Energies in the CN(v)+C₂H₆(ν₁, ν₂, ν₅ and ν₉) Reactions. A Theoretical QCT Study

Espinosa‐Garcia,

Rangel,

Corchado

2024

ChemPhysChem

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Quasi‐classical trajectory (QCT) calculations were conducted to analyse the influence of vibrational versus translational energy in promoting reactivity, and the impact of vibrational excitation. The investigation revealed that independent vibrational excitation of ethane’s symmetric and asymmetric stretching modes (differing by only 15 cm‑1) yielded comparable reaction cross‐sections, HCN(v) vibrational product distributions, and scattering distributions. This observation dismisses any significant mode selectivity. Moreover, an equivalent amount of energy provided as translational energy gave rise to slightly lower reactivity compared to the same amount of energy provided as vibrational energy. This effect is more evident at low energies, presenting a counterintuitive scenario in an ‘early transition state’ reaction. These findings challenge the application of Polanyi's rules in polyatomic systems. Our calculations reveal that the reaction cross‐section remains practically unaffected by CN vibrational excitation, suggesting that the CN stretching is a spectator mode. The results were rationalized by considering the coupling between different vibrational modes, between vibrational modes and the reaction coordinate, and a significant vibrational energy redistribution before collision, that creates an unphysical energy flow, resulting in loss of adiabaticity and vibrational memory before the reactants’ collision. These theoretical findings require future confirmation through experimental or theoretical quantum mechanical studies.

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Role of the Vibrational and Translational Energies in the CN(v)+C₂H₆(ν₁, ν₂, ν₅ and ν₉) Reactions. A Theoretical QCT Study

Espinosa‐Garcia,

Rangel,

Corchado

2024

ChemPhysChem

Self Cite

View full text Add to dashboard Cite

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Determining Rate Coefficients for the 11-Atom Reaction via Ring Polymer Molecular Dynamics Based on a 27-Dimensional Potential Energy Surface: The Reaction between anti-CH₃CHOO and H₂O

Liu,

Fu,

et al. 2025

J. Phys. Chem. Lett.

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Kinetic study of the CN + C₂H₆ hydrogen abstraction reaction based on an analytical potential energy surface

Abstract: The temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature...

Cited by 2 publications

References 67 publications

Role of the Vibrational and Translational Energies in the CN(v)+C₂H₆(ν₁, ν₂, ν₅ and ν₉) Reactions. A Theoretical QCT Study

Role of the Vibrational and Translational Energies in the CN(v)+C₂H₆(ν₁, ν₂, ν₅ and ν₉) Reactions. A Theoretical QCT Study

Determining Rate Coefficients for the 11-Atom Reaction via Ring Polymer Molecular Dynamics Based on a 27-Dimensional Potential Energy Surface: The Reaction between anti-CH₃CHOO and H₂O

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Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surface

Abstract: The temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature...

Cited by 2 publications

References 67 publications

Role of the Vibrational and Translational Energies in the CN(v)+C2H6(ν1, ν2, ν5 and ν9) Reactions. A Theoretical QCT Study

Role of the Vibrational and Translational Energies in the CN(v)+C2H6(ν1, ν2, ν5 and ν9) Reactions. A Theoretical QCT Study

Determining Rate Coefficients for the 11-Atom Reaction via Ring Polymer Molecular Dynamics Based on a 27-Dimensional Potential Energy Surface: The Reaction between anti-CH3CHOO and H2O

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Kinetic study of the CN + C₂H₆ hydrogen abstraction reaction based on an analytical potential energy surface

Role of the Vibrational and Translational Energies in the CN(v)+C₂H₆(ν₁, ν₂, ν₅ and ν₉) Reactions. A Theoretical QCT Study

Role of the Vibrational and Translational Energies in the CN(v)+C₂H₆(ν₁, ν₂, ν₅ and ν₉) Reactions. A Theoretical QCT Study

Determining Rate Coefficients for the 11-Atom Reaction via Ring Polymer Molecular Dynamics Based on a 27-Dimensional Potential Energy Surface: The Reaction between anti-CH₃CHOO and H₂O