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dc.contributor.authorPomogaev, Vladimir
dc.contributor.authorChiodo, Sandro
dc.contributor.authorRuud, Kenneth
dc.contributor.authorKuznetsova, Rimma
dc.contributor.authorAvramov, Pavel V
dc.date.accessioned2020-05-14T08:16:58Z
dc.date.available2020-05-14T08:16:58Z
dc.date.issued2020-05-07
dc.description.abstractThe electronic structure, transition probabilities, and corresponding quantum yields of fluorescence in a family of dihalogen-tetraphenyl-aza-BODIPY were calculated at the Time-Dependent Density Functional and post-Hartree–Fock levels of theory. Excellent agreement between theoretical and experimental spectral-luminescent data was achieved with the HSE06 functional and the 6-311G* basis set. Because the fluorescence can be quenched through nonradiative intersystem spin crossing transitions from the lowest photoactive singlet state to triplet excited states, spin–orbit coupling matrix elements were calculated and applied along with Marcus–Levich–Jortner theory, leading to satisfactory agreement for the lifetimes in comparison with available experimental data. The anomalous dependence of the fluorescence efficiency on the atomic number of the halogen congeners was elucidated and shown to be due to an inversion between the fluorescent and the nearest triplet states in the iodinated compounds. The high rate of fluorescence quenching by intersystem crossings and the probability of collisions in a solvent between oxygen molecules and the molecules studied show that these molecules can provide efficient triplet sensitization. The most preferable sites for such interactions were predicted using electrostatic potential mapping at the extreme positive and negative charge points.en_US
dc.descriptionThis document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. To access the final edited and published work see <a href=https://doi.org/10.1021/acs.jpcc.0c01742>https://doi.org/10.1021/acs.jpcc.0c01742</a>.en_US
dc.identifier.citationPomogaev, Chiodo, Ruud K, Kuznetsova, Avramov PV. Computational Investigation on the Photophysical Properties of Halogenated Tetraphenyl BODIPY. Journal of Physical Chemistry C. 2020en_US
dc.identifier.cristinIDFRIDAID 1810670
dc.identifier.doi10.1021/acs.jpcc.0c01742
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.urihttps://hdl.handle.net/10037/18281
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.journalJournal of Physical Chemistry C
dc.relation.projectIDDirektoratet for internasjonalisering og kvalitetsutvikling i høgare utdanning: CPRU-2017/10008en_US
dc.relation.projectIDNorges forskningsråd: 250743en_US
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.relation.projectIDNorges forskningsråd: 262695en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/250743/Norway/New Dimensions in Theoretical Multiphoton Spectroscopy//en_US
dc.relation.projectIDinfo:eu-repo/granAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright © 2020 American Chemical Societyen_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.titleComputational Investigation on the Photophysical Properties of Halogenated Tetraphenyl BODIPYen_US
dc.type.versionacceptedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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