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Rearrangement of Electron-Rich N-Allyldibenzotetraazafulvalenes –An Experimental and Theoretical Study

✍ Scribed by Christian Holtgrewe; Christian Diedrich; Tania Pape; Stefan Grimme; F. Ekkehardt Hahn

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
180 KB
Volume
2006
Category
Article
ISSN
1434-193X

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✦ Synopsis

Abstract

The deprotonation of N‐allylbenzimidazolium halides 9a–d initially results in the formation of the N‐allyldibenzotetraazafulvalenes 10. These electron‐rich olefins rearrange to give 1,1′,2′,3′‐tetraalkyl‐1′,2′‐dihydro‐2,2′‐bibenzimidazoles 13, either by a 3‐aza‐Cope rearrangement or by a homolytic N‐alkyl bond cleavage and addition of the radical at the 2′‐position of the bibenzimidazole. Alternatively, double N‐alkyl bond cleavage gives rise to 1,1′‐dialkyl‐2,2′‐bibenzimidazoles 14. All reaction pathways were studied by use of quantum chemical calculations at the DFT/B3‐LYP/TZVP//DFT/BP86/SV(P) level, by comparison of the activation parameters for the radical and the concerted rearrangement mechanisms with the experimentally obtained products.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

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