Kinetic model for the thermal rearrangement of cis- and trans-pinane

J Phys Chem A. 2008 Jul 3;112(26):5885-92. doi: 10.1021/jp800916b. Epub 2008 Jun 6.

Abstract

On the basis of pyrolysis experiments with cis-pinane ( 1a), trans-pinane ( 1b), beta-citronellene ( 2), and isocitronellene ( 3), rate constants and activation parameters for the thermal rearrangement of the title compounds were calculated. Combining these with experimental parameters (residence time) allows for the kinetic modeling of the thermal rearrangement of 1a, 1b, 2, and 3. The chosen model of competitive first-order reactions describes the thermal behavior of the title compounds in a very good manner over a wide temperature range.