Abstract
The formal GaCl3-assisted [3+2] cycloaddition of two (Me3Si)2N–N(SiMe3)–PCl2 molecules resulting in the formation of a triazadiphosphole has been studied by means of B3LYP/6-31G(d,p) computations. These calculations revealed a stepwise reaction mechanism starting from the disguised 1,3-dipole and dipolarophile (Me3Si)2N–N(SiMe3)–PCl2. Comparison of the potential energy surface for the formation of a triazadiphosphole in the presence and without a Lewis acid indicate, that addition of a Lewis acid such as GaCl3 decreases the activation barriers to Me3Si–Cl elimination, in accord with experiment.
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