Density functional theory calculations (B3LYP and BH&HLYP functionals) of the potential energy surfacehave been performed to investigate the mechanisms of decalin breakdown, and the Rice-Ramsperger-Kassel-Marcus and transition state theory methods have been used to compute the high-pressure limitthermal rate constants for the new reaction pathways. The new pathways connect decalin to five primarymonoaromatic species: benzene, toluene, styrene, ethylbenzene, and xylene. The reactions used for thenew routes are carbon-carbon bond cleavage reaction, dissociation reaction, and hydrogen abstractionand addition reactions. A kinetic analysis was performed for pyrolytic conditions, and benzene, toluene,and xylene were identified as major products.
