A new insight of degradation reaction mechanism on desflurane radical with a catalyst of NO: A theoretical perspective

The oxidation reaction mechanism of desflurane radical in the presence of NO molecule were investigated using density functional theory. The geometries of all the species were optimized at B3LYP/6-311++G∗∗ level of theory. The vibrational frequencies and IRC were also analyzed to confirm the transition states and stationary points properties on the potential energy surface. All the energy information are determined using configuration interaction method QCISD(T)/cc-pVTZ. Six connected reactions were found, which are labeled as Reaction 1, 2, 3, 4, 5 and 6 with the Gibbs barriers of 9.37, 13.74, 26.62, 0.99, 19.49 and 120.36 kJ/mol, respectively. The corresponding rate constants were also evaluated. The detailed reaction mechanism were analyzed and the results show that the Reaction 6 is a rate-determining one of all.73