Intense absorption of azulene realized by molecular orbital inversion

Abstract

The introduction of diarylamino groups at 2- and 6-positions of azulene was found to invert the order of the orbital energy levels and allowed HOMO−LUMO transition, resulting in a substantial...

Enhanced inverted singlet–triplet gaps in azaphenalenes and non-alternant hydrocarbons

“…However, it is clear that the Heilbronner strategy can be applied to tune its excited states, which may be relevant to controlling its anti-Kasha emission. [28][29][30][31] Fig. 2 Structures, frontier MOs, and lowest singlet-triplet gaps (E(S 1 -T 1 )) of substituted derivatives of azupyrene (a), cyclopenta[ef]heptalene (b), azuleno[2,1,8-kla]heptalene (c), and benzo[f]cyclopenta[cd]azulene (d).…”