Correlation-Driven Singlet--Triplet Inversion and Optical Spectra of N-Substituted Phenalenyls: Insights from PPP-FCI and TDDFT

Medha Rakshit, Alok Shukla

Several researchers have reported an atypical inversion of the lowest singlet ($S_1$) and triplet ($T_1$) excited states in nitrogen-substituted planar hydrocarbons. Contrary t…