Theoretical studies on the thermodynamic stability and trimerization of BF2N3

The reaction enthalpies for the dismutation of BF2N3 to yield BF3 and B(N3)3, dimerization to give [BF2(N3)]2 and trimerization to form [BF2(N3)]3 were calculated ab-initio to obtain an appreciation for the thermodynamic stability of this species. It is shown, that the trimerization reaction of BF2N3 is preferred over the dismutation and the dimerization reaction. This is in accord with the experimental data, which suggest a trimeric structure.