Abstract
The potential energy surfaces of the degradations of 1, 2, 3, 4-tetrazine (1a) to C2H2+2N2 or 2HCN+N2 were obtained from semiempirical molecular orbital calculations using the AM1 method. It was suggested that the degradation of 1a to 2HCN+N2 occurred in a concerted fachion, whereas the decomposition to C2H2+2N2 was demonstrated to proceed via a stepwise pathway. The latter process was more favorable than the former, and was analogous to the degradation process of 2-phenyl-2H-[1, 2, 3]triazolo[4, 5-e][1, 2, 3, 4]tetrazine (3), which is the only example of 1, 2, 3, 4-tetrazine ring.
