Study of the thermal decomposition of 3-cyclopentenone by using the AM1 semiempirical method

Summary RHF/AM1 and UHF/AM1 low-dimensionality surfaces were calculated by applying the reaction-coordinate technique to the thermal decomposition of 3-cyclopentenone. Several stationary points were accurately located within the entire coordinate space. Although the two formalisms used predicted asynchronous reaction pathways for the process, our results illustrate the limitations of single reference treatments of two-bond reactions while the nature of the reaction path remains uncertain.