Kinetics of the CH₃ + C₅H₅ Reaction: A Theoretical Study

Formation of fulvene and benzene through the reaction of cyclopentadienyl (C5H5) with methyl radical (CH3) and consequent dissociation of its primary C6H7 products has been studied using ab initio and theoretical kinetics calculations. The potential energies and geometries of all involved species have been computed at the CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ level theory. Multichannel/multiwell RRKM-Master Equation calculations have...