Estudio teórico de la reacción de descomposición térmica del furano. Mecanismos de reacción.

A detailed theoretical study of the Potential Energy Surface (PES), corresponding to the reaction of thermal decomposition of the furan, was carried out. Different theory levels [PM3, AM1, HF/6-31G(d), BLYP/6-31G(d) and B3LYP/6-31G(d)] were evaluated. A local modification to the G2(B3LYP/MP2/ CC) methodology was used to characterize the located stationary points. Two reaction mechanisms were found: the formation of propyne (I) and/or propadiene (II), with CO elimination in both cases. Both mechanisms are very competitive; from the thermodynamic point of view the mechanism I is favored for 7,53 kJmol-1 (1,8 kcalmol-1). Also, a pathway I is kinetically favored, it would involve a two-step mechanism while II has a step more . The results are in agreement with the experimental data. [ABSTRACT FROM AUTHOR]