M. N. Mikhailov, N. D. Chuvylkin, I. V. Mishin, and L. M. Kustov
Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Leninskii pr. 47, Moscow, 119991 Russia
e-mail: mik@ioc.ac.ru
Received August 6, 2008
AbstractThe structure and reactivity of the radical anion center in ZSM-5 zeolite were studied by the density
functional theory method. It was shown that the interaction of the hydrogen zeolite form with adsorbed olefins
and aromatic hydrocarbons could be accompanied by electron transfer from hydrocarbon molecules to the
Broensted acid center with the formation of a radical anion fragment. The radical anion fragment formed is
unstable, which contributes to the probability of the exothermic process (
E = 21 kcal/mol) of atomic hydro-
gen detachment with the activation energy not exceeding 1012 kcal/mol. The atomic hydrogen split off can
initiate hydrocarbon transformations, and such a radical anion center can play the role of a catalytic activity
carrier on acid zeolites.
DOI: 10.1134/S0036024409050124
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