Mechanistic and kinetic study on the reaction of Furan with O(3P)

The ab initio and DFT methods together with the multichannel RRKM-TST theories with the FORTRAN code were employed to investigate the mechanisms and kinetics of Furan + O(P-3) reaction. Eight product channels (2 H-abstraction product channels and 6 addition/elimination product channels) have been identified, and the addition/elimination is dominant both thermodynamic and kinetic consideration. The major channels are the O(P-3) addition to the ()-C and ()-C atom of Furan to form IM1 and IM2, and then dissociate to P1+H and P4+H by breaking ()-C?H and ()-C?H bond, respectively. The rate constants vary with temperature, and the total rate constants exhibit positive temperature dependence. The calculated results indicated that the total rate constants were not affected by pressure and the individual rate constants were affected by pressure.