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 journalArticlepeer-review

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

Bibliographical note

Funding Information:
Acknowledgments. Both CJC and DEF thank the NSF for funding and are grateful for high-performance vector and parallel computingr esources made available by the Minnesota SupercomputerI nstitute and the University of Minnesota-IBMS hared Re~ Project, respectively.

Copyright:
Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.

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