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

✍ Scribed by Christopher J. Cramer; Daniel E. Falvey

Publisher
Elsevier Science
Year
1997
Tongue
French
Weight
295 KB
Volume
38
Category
Article
ISSN
0040-4039

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✦ Synopsis

Density functional calculations predict that bis- (2,6-di4-butyl)phenylnitrenium has a triplet gmund stal~ 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 ot silicon atom.

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