Mechanism and kinetics of the F+NCO reaction

The reaction of F( P-2) With NCO( X (II)-I-2) On (3)A " potential surface has been studied theoretically using G2(MP2) level. Two reaction pathways leading to the NF(X (3)Sigma(-)) radicals, i.e., cis and trans F-->N addition-elimination, were revealed, The cis pathway has the lower entrance energy barrier (20.9 kJ . mol(-1)). The rate constants were calculated using the transition state theory. It has been shown that the NF(X(3)Sigma(-)) radical can be formed directly on the triplet potential energy surface with a slow rate. In addition, the FC(N)O radical was found to be a possible product.