Theoretical Study of C₂H₅ + NCO Reaction: Mechanism and Kinetics

Figure 1

B3LYP/6-311++G(d,p) optimized geometries for the reactants, products, intermediates (IM), and the corresponding transition states (TS) of C₂H₅ + NCO reaction. The values in parentheses are the pertinent experimental data from the literature and a–e represent [26, 26–29], respectively. Bond lengths are in Å and bond angles are in degree.

(a)

(b)