Abstract
Potential energy profile of the propargyl bromide dissociation into Br + propargyl was computed at the CCSD(T)-F12/cc-pVQZ-f12//B3LYP/6-311G** level of theory. High-pressure limit rate constant for the barrierless recombination of Br and propargyl were evaluated with variable reaction coordinate transition state theory (VRC-TST). Rice-Ramsperger-Kassel-Marcus Master Equation (RRKM-ME) calculations have been performed to assess temperature- and pressure–dependent phenomenological rate constants for the association/dissociation reactions of the Br and propargyl radicals. Rate expressions in a broad range of temperatures and pressures have been generated for kinetic modeling.
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