Computational prediction of a ground-state triplet arylnitrenium ion and a possible ground-state triplet silylene

Christopher J. Cramer, Daniel E. Falvey

Research output: Contribution to journalArticle

42 Scopus citations

Abstract

Density functional calculations predict that bis-(2,6-di-t-butyl)phenylnitrenium has a triplet ground stab 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.

Original languageEnglish (US)
Pages (from-to)1515-1518
Number of pages4
JournalTetrahedron Letters
Volume38
Issue number9
DOIs
StatePublished - Mar 3 1997
Externally publishedYes

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