Diels-Alder cycloadditions of butadiene and 1,3-dipolar cycloadditions of azomethine ylide, fulminic acid, and the parent nitrone to polyacenes, fullerenes, and nanotubes have been investigated with density functional theory and ONIOM methods. Activation barriers obtained for cycloaddition reactions
On the nonlinear isoconversional procedures to evaluate the activation energy of nonisothermal reactions in solids
✍ Scribed by P. Budrugeac; E. Segal
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 109 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0538-8066
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✦ Synopsis
Abstract
A general procedure for deriving the equations that underlie various isoconversional nonlinear methods for evaluating the activation energy is presented. A new integral isoconversional nonlinear method with integration over a given range of conversion is suggested. This method was applied to simulated nonisothermal data as well as to data for the nonisothermal decomposition of ammonium perchlorate. The obtained dependencies of the activation energy on the degree of conversion were compared with those resulting from other nonlinear and linear methods of analysis. © 2003 Wiley Periodicals, Inc. Int J Chem Kinet 36: 87–93 2004
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