Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation

Baimei Shi, Dana Nachtigallová, Adélia J.A. Aquino, Francisco B.C. Machado, Hans Lischka

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Emission spectra of paradigmatic single-sheet polycyclic aromatic hydrocarbons (PAHs), pyrene, circum-1-pyrene, coronene, circum-1-coronene, and circum-2-coronene and Stokes shifts were computed and compared with previously calculated comparable data for relaxed excimer structures using the SOS-ADC(2), TD-B3LYP, and TD-CAM-B3LYP methods with multireference DFT/MRCI data as the benchmark. Vertical emission transitions and Stokes shifts were extrapolated to infinite PAH size. Comparison of Stokes shifts computed from theoretical monomer and dimer data confirms assumptions that relaxed excimers are responsible for the unusually large Stokes shifts in carbon dots observed in experimental investigations.

Original languageEnglish
Pages (from-to)5592-5597
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume10
Issue number18
DOIs
StatePublished - Sep 19 2019

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