Citation
R. Brzozowski et al., Studies on diisopropylnaphthalene substitutional isomerism, J MOL CAT A, 170(1-2), 2001, pp. 95-99
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
ISSN journal
13811169
→ ACNP
Volume
170
Issue
1-2
Year of publication
2001
Pages
95 - 99
Database
ISI
SICI code
1381-1169(20010514)170:1-2<95:SODSI>2.0.ZU;2-#
Abstract
dThe concentrations of diisopropylnaphtalene (DIPN) isomers in experimental
equilibrium mixtures obtained on amorphous aluminosilicate and HY zeolite
have been measured by GC method. The total energy and Gibbs free energy of
the isomers were calculated by DFT method at the B3PW91/3-21G level. Compar
ison of the populations based on the DFT energies with the experimental con
centrations of DIPN isomers are in good agreement. This fact can suggest th
at isomerization is mainly determined by thermodynamic equilibrium. (C) 200
1 Elsevier Science B.V. All rights reserved.