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

doi:10.1021/acs.jpclett.9b02214

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

Chemistry and Biochemistry

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12 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 language	English
Pages (from-to)	5592-5597
Number of pages	6
Journal	Journal of Physical Chemistry Letters
Volume	10
Issue number	18
DOIs	https://doi.org/10.1021/acs.jpclett.9b02214
State	Published - Sep 19 2019

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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.",

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AU - Machado, Francisco B.C.

AU - Lischka, Hans

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AB - 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.

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

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