Ja. Horsley et al., COMPUTER-ASSISTED SCREENING OF ZEOLITE CATALYSTS FOR THE SELECTIVE ISOPROPYLATION OF NAPHTHALENE, Journal of catalysis, 147(1), 1994, pp. 231-240
Molecular graphics screening of potential zeolite catalysts for the se
lective synthesis of 2,6-diisopropylnaphthalene indicated that mordeni
te was a promising candidate. Molecular mechanics calculations of the
minimum energy pathway for diffusion of the diisopropylnaphthalene iso
mers in mordenite showed that significant energy barriers exist for th
e 2,7 isomer, while the diffusion of the 2,6 isomer is unimpeded. In t
he case of zeolite L, no significant energy barrier was found for eith
er isomer. In an experimental study of naphthalene isopropylation in a
batch autoclave reactor, mordenite produced a 2,6/2,7 ratio of 2.5, w
hile zeolite L was essentially nonselective. The combination of molecu
lar graphics and molecular mechanics appears to be a powerful and reli
able method for the screening of zeolites for selective catalysis. (C)
1994 Academic Press, Inc.