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Density Functional Study of the Reaction Pathways of the Decomposition of Azidoborane: A Curtius-type Rearrangement

Density functional study is used for the decomposition of azidoborane and the possibility of borylnitrene being an intermediate in the formation of iminoborane both in the singlet and triplet state. Our calculations has shown that in the one step concerted manner, both singlet and triplet azidoborane can lead to the formation of iminoborane. A two step path (nitrogen loss followed by isomerization of borylnitrene) is a first order saddle point on the energy surface. However, such a two step process is possible for the triplet azidoborane, since triplet borylnitrene corresponds to a energy minimum on the potential energy surface.