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Temperature dependence of rate constants for the H(D) + CH4 reaction in gas and aqueous phase: deformed Transition-State Theory study including quantum tunneling and diffusion effects

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Abstract

In recent years, the understanding and control of mechanisms involving radical attacks to hydrocarbons have been object of investigation in several fields, especially in combustion reactions and energy resource technology. The H(D) + CH4 ⟶ CH3 + H2(HD) reactions are known as prototypical reactions of hydrocarbons and have been extensively investigated both experimentally and theoretically in the gas-phase. Here, the reaction rate constants for the hydrogen abstraction of methane by atomic hydrogen (and deuterium) in the gas phase have been validated by employing the deformed Transition-State Theory (\( d \)-TST): The results motivated the use of Collins-Kimball approaches to provide kinetics data in the aqueous phase. The \( d \)-TST has been found to be accurate for absolute values and temperature dependence of the reaction rate constant in the gas phase, especially for what concerns the excellent agreement with experimental data for the variant isotopic when compared with previous formulations. For the first time, theoretical rate constants in aqueous solution for the title reaction are presented reproducing the experimental data at 288.15 K.

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Acknowledgments

We thank Danilo Calderini and Vincenzo Aquilanti for fruitful discussions.

Funding

Support was given by the Brazilian agency CAPES. This research is also supported by the High-Performance Computing Center at the Universidade Estadual de Goiás, Brazil. Valter H. Carvalho-Silva thanks Brazilian agency CNPq for the research funding programs (Universal 01/2016-Faixa A-406063/2016-8) and Organizzazione Internazionale Italo-Latino Americana (IILA) for a Biotechnology Sector-2019 scholarship. Federico Palazzetti and Nayara D. Coutinho was financially supported by the Italian Ministry for Education, University and Research, MIUR: SIR 2014 “Scientific Independence for young Researchers” (RBSI14U3VF).

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  1. Grupo de Química Teórica e Estrutural de Anápolis, Centro de Pesquisa e Pós-Graduação, Universidade Estadual de Goiás, Anapolis, Brazil

    Flávio O. Sanches-Neto & Valter H. Carvalho-Silva

  2. Instituto de Química, Universidade de Brasília, Caixa Postal 4478, Brasilia, 70904-970, Brazil

    Flávio O. Sanches-Neto

  3. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, Perugia, Italy

    Nayara D. Coutinho & Federico Palazzetti

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Sanches-Neto, F.O., Coutinho, N.D., Palazzetti, F. et al. Temperature dependence of rate constants for the H(D) + CH4 reaction in gas and aqueous phase: deformed Transition-State Theory study including quantum tunneling and diffusion effects. Struct Chem 31, 609–617 (2020). https://doi.org/10.1007/s11224-019-01437-3

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