Shape-selective alkylation of isopropylnaphthalene over HM zeolite. A theoretical study

Tasi, Gyula and Pálinkó, István and Mizukami, F. (2001) Shape-selective alkylation of isopropylnaphthalene over HM zeolite. A theoretical study. REACTION KINETICS AND CATALYSIS LETTERS, 74 (2). pp. 317-322. ISSN 0133-1736

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Abstract

A first principle quantum chemical method for determining the shape of molecules has been elaborated and its value in interpreting the experimentally found shape selectivity in isopropylation of isopropylnaphthalene on H-mordenite zeolite is demonstrated. In line with experimental results, it is found that 2,6-diisopropylnaphthalene is the most feasible product since it diffuses through the main channels of mordenite the easiest among the possible isomers.

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