Theoretical investigation on the reaction of N2O and CO catalyzed by Fe+(C6H6)

The reaction of N2O with CO, catalyzed by Fe+(C6H6) and producing N2 and CO2, has been investigated at the UB3LYP/6-311+G(d) level. The computation results revealed that the reaction of Fe+(C6H6), N2O and CO, is an O-atom abstraction mechanism. For the reaction channels, the geometries and the vibrational frequencies of all species have been calculated and the frequency modes analysis also have been given to elucidate the reaction mechanism. On the basis for geometry optimizations, the thermodynamic data of these reactions channels have been calculated using the statistical theory at 295.15 K and pressure of 0.35 Torr. Using Eyring transition state theory with Wigner correction, the activation thermodynamic data, rate constant and frequency factors for the these reaction channels also have been given. The results showed that CO and N2O do not react without catalyst and Fe+(C6H6) can excellently mediate the reaction of N2O and CO.