Kinetics and mechanism of the reactions of chloromethyl radical with acetylene and decomposition of 1-chloroallyl and 2-chloromethyl vinyl radicals

Add time:07/15/2019    Source:sciencedirect.com

Three reactions occurring on the C3H4Cl potential energy surface (PES) were studied computationally using quantum chemistry and master equation/RRKM: CH2Cl + C2H2 → Products (1), CH2CHCHCl → Products (2), and CH2ClCHCH → Products (3). The results indicate low importance of the 1,3-Cl shift channel linking the PESs of reactions 1 and 2 despite a relatively low energy barrier. Addition and chemically activated H elimination are the two major products of reaction 1, with branching dependent on pressure and temperature. Cl and cyclopropene are the major products of reaction 2, and CH2Cl + C2H2 – of reaction 3.

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