Abstract
This work combined high-level quantum chemistry calculations with RRKM/master-equation simulations to gain insight into reactions between C6F12O and hydrogen radical under combustion conditions. The energetics for all stationary points on potential energy surface were determined at CCSD(T)/6-311++G(d,p)//B3LYP/6-311++G(d,p) level of theory. RRKM/master-equation calculations were utilized to simulate the title reaction over a wide range of temperatures and pressures, i.e. 300–3000 K and 0.01–100 atm. Kinetic and mechanistic analyses demonstrate that hydrogen addition to initial adduct C2F5CFCOH(CF3)2 and two dissociations from adduct (CF3)2CFCHOC2F5 to CF3CF2COH + CF3CFCF3 and (CF3)2CFCOH) + CF3CF2 conjointly dominate the overall kinetics over the investigated temperatures and pressures.
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