Reaction enthalpies and activation energies of the reactions: CF3Br→CF3+Br and CF3Br+H→CF3+HBr, were calculated at near state-of-the-art level, and compared with available experimental values and values employed in kinetic modelling of flame suppression. An ab initio strategy for evaluating reliable reaction enthalpies and activation energies for reactions considered in kinetic modelling of fire inhibition is recommended.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry