Edgar Márquez

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The mechanisms of the gas-phase elimination kinetics of 1-chloro-3-methylbut-2-ene and 3-chloro-3-methylbut-1ene and their interconversion have been examined at MP2 and DFT levels of theory. These halide substrates yield isoprene and hydrogen chloride. The results MPW1PW91 calculations agree with the experimental kinetic parameters showing the elimination(More)
The rates of gas-phase elimination of trimethyl orthovalerate and trimethyl orthochloroacetate have been determined in a static system, and the reaction Pyrex vessels have been deactivated with the product of decomposition of allyl bromide. The reactions are unimolecular and follow a first-order rate law. The working temperature and pressure ranges were(More)
The reaction paths for the gas-phase molecular elimination of triethyl and trimethyl orthoesters were examined at B3LYP/6-31G(d,p), B3LYP/6-31G++(d,p), B3PW91/6-31G(d,p), B3PW91++G(d,p), MPW1PW91/6-31G(d,p), and MPW1PW91/6-31++G(d,p) levels of theory. The thermal decomposition of ethyl and methyl orthoesters involves similar transition state configurations(More)
The gas-phase elimination kinetics of the title compounds have been examined over the temperature range of 310-369 degrees C and pressure range of 50-130 Torr. The reactions, in seasoned vessels, are homogeneous, unimolecular, and follow a first-order rate law. The products are methanol and the corresponding methyl ketene acetal. The rate coefficients are(More)
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