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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 12, Number 1
BKCSDE 12(1)
January 20, 1991 

Theoretical Studies on the Gas-Phase Pyrolysis of Carbonate Esters, Hydroxy-Esters and -Ketones
Ikchoon Lee*, Ok Ja Cha, Bon-Su Lee
Gas-phase pyrolyses of carbonate esters, α- and β-hydroxy esters and β-hydroxy ketones have been studied theoretically by the AM1 MO method. Carbonate esters were found to decompose by two types of processes; in the reaction pathway involving an intermediate, the decomposition of the intermediate was rate-limiting, but direct pyrolyses were also possible via a six-membered cyclic transition state in which the methoxy oxygen attacks a hydrogen atom on the β-carbon. The hydroxy esters and ketones were found to decompose in a concerted process involving a six-membered cyclic transition state. Successive methylation on the α- and γ-carbon led to an increase in the reactivity in agreement with experiments.
97 - 101
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