Theoretical studies on the thermodynamicstability and trimerization of BF_2N_3

摘要

The reaction enthalpies for the dismutation of BF_2N_3 to yield BF_3 and B(N_3)_3,dimerization to give [BF_2(N_3)_2] and trimerization to form [BF_2(N_3)]_3 were calcualted ab-initio to obtain an appreciation for the thermodynamic stability of this species.It is shown,that the trimerization reaction of BF_2N_3 is preferred ove rhte dismutation and the dimerization reaction.This is in accord with the experimental data,which suggest a trimeric structure.