Computational study of the reaction of C3H3 with HNCO and the decomposition of C4H4NO radicals

Ab initio CCSD(T)/CBS(T,Q,5)//M06‐2X/aug‐cc‐pVTZ calculations have been applied to figure out the C4H4NO (isopropyl aminocarbonyl) potential energy surface (PES). The resulting energetics and molecular parameters of all species involved in the system have been then employed in the TST and RRKM/ME computations of temperature‐ and pressure‐dependent rate coefficients and product yields. The calculated results show that rate constants of the ion reactions C3H3 + HNCO → C3H4 + NCO are pressure‐independent while those of the addition reactions C3H3 + HNCO and the C4H4NO decomposition reactions were found to be pressure‐dependent. The calculated enthalpies of formation for species involved in the system are in good ageement with the available literature data. All the results of this work may provide a useful database source for the further study of this kind of reactions.