Abstract
Kinetics of ten reactions of substituted methyl radicals producing a carbonyl compound and hydroxy radical were studied computationally using quantum chemistry, transition state theory, and master equation / RRKM. Effects of Cl, F, and CF3 substitution were quantified. Cl substitution results in decreased rate constants. First F substitution decreases the energy barrier and thus increases the rate constants, but second F substitution leaves the energy barrier unchanged and partially reverses the trend in rate constants. CF3 substitution increases the energy barrier and decreases the rate constants. Rate constants of ten R + O2 → RO + O reactions were also estimated based on detailed balance.
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