This study thoroughly examines the simple Hückel molecular orbital (SHMO) theory for describing the π electronic structures of Möbius CNBs. We demonstrate that the adjacency matrix for Möbius CNB can ...

(33−35) In this work, we show how δ and φ back-bonding modes can be activated or suppressed in a controlled manner within the same molecular framework via ... presence of an accessible π* antibonding ...