Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet–triplet gaps
Marc H. Garner, J. Terence Blaskovits, Clémence Corminbœuf
Abstract
]heptalenes with inverted gaps, among which there are several synthetically known examples. In contrast to known inverted gap emitters, we identify the double-bond delocalized structure of their conjugated cores as the necessary condition to achieve the inverted gap. This strategy enables chemical tuning and paves the way for the rational design of polycyclic hydrocarbons with inverted singlet-triplet gaps. These molecules are prospective emitters if their properties can be optimized for use in OLEDs.
Topics & Concepts
Singlet stateDelocalized electronSinglet fissionChemistryElectron delocalizationDouble bondPhysicsAtomic physicsOrganic chemistryExcited stateSynthesis and Properties of Aromatic CompoundsAdvanced Chemical Physics StudiesAdvanced NMR Techniques and Applications