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

Christopher J. Cramer; Daniel E. Falvey

doi:10.1016/S0040-4039(97)00126-3

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

Christopher J. Cramer, Daniel E. Falvey

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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 language	English (US)
Pages (from-to)	1515-1518
Number of pages	4
Journal	Tetrahedron Letters
Volume	38
Issue number	9
DOIs	https://doi.org/10.1016/S0040-4039(97)00126-3
State	Published - Mar 3 1997
Externally published	Yes

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.

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title = "Computational prediction of a ground-state triplet arylnitrenium ion and a possible ground-state triplet silylene",

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.",

author = "Cramer, {Christopher J.} and Falvey, {Daniel E.}",

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.",

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T1 - Computational prediction of a ground-state triplet arylnitrenium ion and a possible ground-state triplet silylene

AU - Cramer, Christopher J.

AU - Falvey, Daniel E.

N1 - 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.

PY - 1997/3/3

Y1 - 1997/3/3

N2 - 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.

AB - 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.

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JO - Tetrahedron Letters

JF - Tetrahedron Letters

IS - 9

ER -

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

Abstract

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