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Unimolecular Dissociation of DBFOO

Enthalpies of formation for the dibenzofuranyl + O2 reaction system are determined with DFT and group additivity methods. In cases for which the DFT method failed, ab initio calculations were performed. Entropies and heat capacities are determined for selected radicals. [Pg.153]

We show that the vinyl system is a good model for the phenyl system which it itself used as model for the dibenzofuranyl system. The high-level calculations on the smaller vinyl system can be used to calibrate ab initio and Density Functional Theory calculations on the phenyl and the dibenzofuranyl system. [Pg.153]

We have determined the PES for the DBF + O2 system at the B3LYP level. The dibenzofuranyl + O2 association results in a chemically activated benzofuran-peroxy radical with some 50 kcal moT well depth. This chemically activated adduct can dissociate to benzofuran-phenoxy radical + O, or react back to dibenzofuranyl + O2. It can also undergo intramolecular addition of peroxy radical to several unsaturated carbon sites on the ring. The intramolecular addition channels are shown to further react through several paths undergoing [Pg.153]

The kinetic analysis approach for the determination of the barriers of the dibenzofuranyl system consisted of reducing a species to ist smallest active unity to allow the calculation of the transition state structures. Further improvements were achieved by using literature data, calculated data of Mebel et al. on the vinyl + O2 system and those of Hadad et al. on the phenyl + O2 system. This approche confirmed the satisfactory accuracy of DFT with isodesmic reactions method. [Pg.154]

An elementary reaction mechanism for the dibenzofuranyl + O2 reaction system is constructed to describe the formation of products and reagent loss. [Pg.154]


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Dissociations unimolecular

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