Primary decomposition mechanism of cobalt(III) nitrotetrazolatoammine complexes

Results of quantum-chemical simulation of isolated molecules of (5-nitrotetrazolato-N2)pentaaminecobalt(III) perchlorate, cis-bis(5-nitrotetrazolato-N2)tetraamminecobalt(III) perchlorate, and possible products of the primary stage of their decomposition are presented. Molecular properties of the considered molecules and fragments have been determined, and their infrared spectra have been simulated. The major pathway of primary stage of the complexes decomposition is the separation of an ammonia molecule accompanied by rearrangement of the residual fragment. The activation and dissociation energies have been determined.