Abstract
Density functional theory is used to study the isomerization of closed- shell singlet and triplet silylnitrene to corresponding silanimine. Our calculation predicted that singlet silylnitrene is a first order saddle point and silylnitrene has a triplet ground state. The energy barrier of 79.0 Kcal mol-1 is predicted for the 1,2- hydrogen migration (i.e. isomerization) of triplet H3SiN → H2SiNH. It is also predicted that intermediate silylnitrene is not present during the direct photolysis of silyl azide for Curtius type rearrangement.
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