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The correct assignment of vibrationally-resolved absorption spectra of protonated anthracene isomers
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Luoyang Normal Univ, Coll Chem & Chem Engn, Luoyang 471934, Peoples R China.;Luoyang Normal Univ, Henan Key Lab Funct Oriented Porous Mat, Luoyang 471934, Peoples R China.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China..ORCID iD: 0000-0003-0007-0394
2021 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 244, article id 118832Article in journal (Refereed) Published
Abstract [en]

The assignment of experimental optical absorption spectra of protonated anthracene has been under debate for years. It is complicated by the presence of rich vibronic spectral features and the possible co-occurrence of two isomers, 9H-An(+) and 1H-An(+). In this study, the vibrationally resolved absorption spectra of 9H-An(+) and 1H-An(+) have been calculated using time-dependent density functional theory. The calculated vibronic spectra profiles of 9H-An(+) and 1H-An(+) are in excellent agreementwith the corresponding experimental results and provide unambiguously spectra assignments. It shows that the previously reported assignments based on vertical excitation energy are largelywrong. The onset located at 493.8 nmof the experimental spectrumcan be assigned to the S-0 -> S-1 transition of 9H-An(+), while the origin band located at 453.5 nmcorresponds to the S-0 -> S-2 transition of 1H-An(+).

Place, publisher, year, edition, pages
Elsevier, 2021. Vol. 244, article id 118832
Keywords [en]
Density functional theory, Vibronic spectra, Spectral assignment, Theoretical study
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-286662DOI: 10.1016/j.saa.2020.118832ISI: 000587557000017PubMedID: 32871391Scopus ID: 2-s2.0-85089942693OAI: oai:DiVA.org:kth-286662DiVA, id: diva2:1505452
Note

Correction in Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 291, DOI:10.1016/j.saa.2023.122393, Scopus:2-s2.0-85146625932

QC 20201201

Available from: 2020-12-01 Created: 2020-12-01 Last updated: 2023-07-31Bibliographically approved

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Li, JunfengLuo, Yi

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