Synthesis and Analysis of Substituted Bullvalenes

January 5, 2018

 

https://doi.org/10.1002/anie.201712157

In this communication we detail a new, practical synthesis of bullvalene and variety of mono- and di-substituted analogues. This has been accomplished through cobalt-catalyzed [6+2] cycloaddition of cyclooctatetraene to alkynes, followed by photochemical di-π-methane rearrangement. The application of isomer network analysis, coupled with quantum chemical calculations, provides a powerful and automated tool for predicting the properties of bullvalene isomer networks.

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