SOMO–HOMO Conversion in Triplet Carbenes

Abstract

In this study, the SOMO-HOMO conversion has been shown for the first time in triplet carbenes embedded in cycloparaphenylene units. The high-lying HOMO originating from the curved π-conjugated system and the low-lying SOMO-1 originating due to the small carbene angle are the key to endowing this interesting electronic configuration. Furthermore, simple planar triplet carbenes such as fluorenylidene were found to possess SOMO-HOMO energy-converted electronic configurations.