The Pyrolysis Mechanism of Furan Revisited
Document Type
Article
Publication Date
7-28-2000
Description
The biradical mechanisms of furan pyrolysis proposed by Lifshitz and Mackie were investigated by ab initio calculations. Critical structures of the proposed mechanisms were optimized by UMP2/6-31G(d,p), and energies were evaluated by the G2(MP2) method. The activation energies of the biradical channels were predicted more than 10 kcal/mol higher than both available experimental values and the activation energies of a non-biradical mechanism we studied before. The calculated activation entropies of the biradical channels are very close to the calculated activation entropies of the non-biradical channels. These results indicate that the biradical mechanism is unlikely more competitive than the non-biradical mechanism.
Citation Information
Liu, Ruifeng; Zhou, Xuefeng; and Zuo, Tianming. 2000. The Pyrolysis Mechanism of Furan Revisited. Chemical Physics Letters. Vol.325(4). 457-464. https://doi.org/10.1016/S0009-2614(00)00666-7 ISSN: 0009-2614