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

Autor(es)

Shi, Baimei ^[1] ; Nachtigallova, Dana ^{[2, 3]} ; Aquino, Adelia J. A. ^{[4, 1]} ; Machado, Francisco B. C. ^[5] ; Lischka, Hans ^{[4, 1]}

Afiliação do(s) autor(es)

^[1] Tianjin Univ, Sch Pharmaceut Sci & Technol, Tianjin 300072 - Peoples R China

^[2] Palacky Univ, Reg Ctr Adv Technol & Mat, Olomouc 78371 - Czech Republic

^[3] Czech Acad Sci, Inst Organ Chem & Biochem, Vvi, Flemingovo 2, Prague 16610 6 - Czech Republic

^[4] Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 - USA

^[5] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry Letters; v. 10, n. 18, p. 5592-5597, SEP 19 2019.
• Citações Web of Science: 0

Resumo

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. (AU)

• Processo FAPESP: 17/07707-3 - Estados excitados e natureza poliradicalar de poliacenos e periacenos
• Beneficiário: Francisco Bolivar Correto Machado
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 17/50157-4 - The development of biradicaloid systems and functionalized materials for organic semiconductors: accurate molecular information from multireference quantum theory
• Beneficiário: Francisco Bolivar Correto Machado
• Modalidade de apoio: Auxílio à Pesquisa - Regular