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Theoretical and kinetic study of the H-atom abstraction reactions by Ḣ atom from alkyl cyclohexanes. | LitMetric

AI Article Synopsis

  • The study investigates the kinetics of hydrogen atom abstraction from various alkyl cyclohexanes using advanced computational methods to optimize molecular geometries and calculate reaction energies.
  • The researchers employ the M06-2X method and analyze 39 reaction channels, applying quantum mechanical theories to confirm transition states and calculate rate constants.
  • The findings provide Arrhenius expressions for reaction rate constants in the temperature range of 500-2000 K, which can aid in developing combustion models for these compounds.

Article Abstract

Reaction kinetics of hydrogen atom abstraction from six alkyl cyclohexanes, methyl cyclohexane (MCH), ethyl cyclohexane (ECH), -propyl cyclohexane (PCH), iso-propyl cyclohexane (iPCH), -butyl cyclohexane (BCH) and iso-butyl cyclohexane (iBCH), by the Ḣ atom are systematically studied in this work. The M06-2X method combined with the 6-311++G(d,p) basis set is used to perform geometry optimization, frequency analysis and zero-point energy calculations for all species. The intrinsic reaction coordinate (IRC) calculations are performed to confirm the transition states connecting the reactants and products correctly. One-dimensional hindered rotors are used to treat the low frequency torsional models with potentials scanned at the M06-2X/6-31G level of theory. Electronic single-point energy calculations for all reactants, transition states, and products are performed at the QCISD(T)/CBS level of theory. High-pressure limiting rate constants of 39 reaction channels are obtained using conventional transition state theory with asymmetric Eckart tunneling corrections in the temperature range 298.15-2000 K. Reaction rate rules for H-atom abstraction by the Ḣ atom from alkyl cyclohexanes on primary, secondary and tertiary carbon sites on both the side chain and ring are provided. The obtained rate constants are given by the Arrhenius expression in the temperature range 500-2000 K, which can be used for the combustion kinetics model development for alkyl cyclohexanes.

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Source
http://dx.doi.org/10.1039/d4cp01117aDOI Listing

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