Browsing by Subject "THERMOCHEMISTRY"
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Hindered rotor benchmarks for the transition states of free radical additions to unsaturated hydrocarbons
(Royal Society of Chemistry, 2020-11-03)The hindered internal rotors of 32 transition states (TSs) formed through four free radicals, namely methyl, vinyl, ethyl, methoxy (CH3, C2H3, C2H5, CH3) additions to acetylene, ethylene, allene, propyne, and propene ... -
Toward the development of a fundamentally based chemical model for cyclopentanone: high-pressure-limit rate constants for H atom abstraction and fuel radical decomposition
(American Chemical Society, 2016-08-25)Theoretical aspects of the development of a chemical kinetic model for the pyrolysis and combustion of a cyclic ketone, cyclopentanone, are considered. Calculated thermodynamic and kinetic data are presented for the first ...