Computational Prediction of a Ground-State Triplet Arylnitrenium Ion and a Possible Ground-State Triplet Silylene

Cramer, C. J.; Falvey, D. E.
Tetrahedron Lett. 1997, 38, 1515.

Density functional calculations predict that bis-(2,6-di-t-butyl)phenylnitrenium has a triplet ground state and that the corresponding silylene has essentially degenerate singlet and triplet states. The steric bulk of the aryl ligand strongly destabilizes the singlets in each case relative to the triplets; the latter can more readily accommodate large valence angles at the nitrogen or silicon atom.

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