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Verfasst von:Höfener, Sebastian [VerfasserIn]   i
 Günther, Benjamin [VerfasserIn]   i
 Gade, Lutz H. [VerfasserIn]   i
Titel:Understanding UV-vis spectra of halogenated tetraazaperopyrenes (TAPPs)
Titelzusatz:a computational study
Verf.angabe:Sebastian Höfener, Benjamin A. R. Günther, Michael E. Harding, and Lutz H. Gade
E-Jahr:2019
Jahr:March 14, 2019
Umfang:10 S.
Teil:volume:123
 year:2019
 number:14
 pages:3160-3169
 extent:10
Fussnoten:Gesehen am 23.05.2019
Titel Quelle:Enthalten in: The journal of physical chemistry <Washington, DC> / A
Ort Quelle:Washington, DC : Soc., 1997
Jahr Quelle:2019
Band/Heft Quelle:123(2019), 14, Seite 3160-3169
ISSN Quelle:1520-5215
Abstract:The UV-vis absorption and emission spectra of halogenated tetraazaperopyrenes (TAPPs) have been investigated employing second-order approximate coupled cluster (CC2) and (time-dependent) density functional theory (DFT). We have found that the qualitative estimates of (vertical) absorption and excitation energies are possible within a single particle picture based on frontier orbitals, but the single particle picture is not sufficient to achieve quantitative accuracy. Going from the single-particle picture to the many-particle picture improves the agreement with experimental results, but still no satisfying correlation of theory and experiment is obtained. The comparison of CC2- and DFT-based methods reveals that deviations from the experimental results cannot be explained by deficiencies of the electronic-structure methods but rather stem from neglecting vibrational effects. An agreement of theoretical results and experimental spectra is found for adiabatic excitation energies, which are given as energy differences of vibronic states, which are directly accessible using both theoretical and experimental methods. The most pronounced vibronic influence is found for the Stokes shifts, which are significantly overestimated by computing the vertical electronic transitions only. Based on the vibronic contributions, the small Stokes shift of the TAPP compounds can be explained by the temperature dependence of the vibrationally resolved UV–vis spectra.
DOI:doi:10.1021/acs.jpca.8b12296
URL:Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.

Volltext ; Verlag: https://doi.org/10.1021/acs.jpca.8b12296
 Volltext: https://doi.org/10.1021/acs.jpca.8b12296
 DOI: https://doi.org/10.1021/acs.jpca.8b12296
Datenträger:Online-Ressource
Sprache:eng
K10plus-PPN:1666224049
Verknüpfungen:→ Zeitung

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