19533-47-2Relevant academic research and scientific papers
Kinetics of elementary reactions in the chain chlorination of cyclopropane
Hurley, Michael D.,Schneider, William F.,Wallington, Timothy J.,Mann, David J.,DeSain, John D.,Taatjes, Craig A.
, p. 2003 - 2010 (2003)
The kinetics of elementary reactions involved in the chain chlorination of cyclopropane were studied using a combination of absolute and relative rate constant measurements and first principles electronic structure calculations. Absolute rate coefficients for the reaction of Cl with cyclopropane were measured between 293 and 623 K by a laser-photolysis/CW infrared absorption method. To support the experimental investigations, first principles electronic structure calculations were performed. Vibrational spectra of c-C3H5Cl, c-C3H4Cl2, and c-C3H3Cl3 were calculated. Gem-C3H4Cl2 is calculated to be the kinetically and thermodynamically most favored dichlorocyclopropane. The computational results were consistent with a model in which gem-C3H4Cl2 is the predominant product of chlorination of C3H5Cl, and gem-C3H3Cl3 is the only product of chlorination of gem-C3H4Cl2. Chlorocyclopropane was ～ a factor of 10 times more reactive than cyclopropane toward chlorine atoms at 296 K and is converted into dichlorocyclopropane.
