The force field technique and semiempirical calculations with AM 1 have been used to calculate stabilities of various linear and branched reactant and product molecules of the aromatization. The most stable conformer is the 2,5-dimethylhexane (25DMHx), which corresponds to experimental findings, that 25DMHx shows the highest conversion within aromatization on chromia/lanthana-zirconia catalysts. Additionally, calculated stabilities of intermediate and product structures support the idea of a triene-like mechanism with late ring closure. (C) 2003 Elsevier B.V. All rights reserved.