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dc.contributor.authorMorello, Glenn Robert
dc.date.accessioned2018-03-21T10:09:21Z
dc.date.available2018-03-21T10:09:21Z
dc.date.issued2017-05-02
dc.description.abstractAccurate prediction of triplet excitation energies for transition metal complexes has proven to be a difficult task when confronted with a variety of metal centers and ligand types. Specifically, phosphorescent transition metal light emitters, typically based on iridium or platinum, often give calculated results of varying accuracy when compared to experimentally determined T1 emission values. Developing a computational protocol for reliably calculating OLED emission energies will allow for the prediction of a complex’s color prior to synthesis, saving time and resources in the laboratory. A comprehensive investigation into the dependence of the DFT functional, basis set, and solvent model is presented here, with the aim of identifying an accurate method while remaining computationally cost-effective. A protocol that uses TDDFT excitation energies on ground-state geometries was used to predict triplet emission values of 34 experimentally characterized complexes, using a combination of gas phase B3LYP/ LANL2dz fo r optimization and B3LYP/CEP -31G/ PCM(THF) for excitation energies. Results show excellent correlation with experimental emission values of iridium and platinum complexes for a wide range of emission energies. The set of complexes tested includes neutral and charged complexes, as well as a variety of different ligand types.en_US
dc.description.sponsorshipNotur/NorStore: nn9330ken_US
dc.descriptionThis is a pre-print of an article published in Journal of Molecular Modeling. The final authenticated version is available online at: <a href=https://doi.org/10.1007/s00894-017-3348-2> https://doi.org/10.1007/s00894-017-3348-2 </a>en_US
dc.identifier.citationMorello, G. R. (2017). Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials. Journal of Molecular Modeling, 23(174). 1-10. https://doi.org/10.1007/s00894-017-3348-2en_US
dc.identifier.cristinIDFRIDAID 1472446
dc.identifier.doi10.1007/s00894-017-3348-2
dc.identifier.issn0948-5023
dc.identifier.urihttps://hdl.handle.net/10037/12398
dc.language.isoengen_US
dc.publisherSpringer Verlagen_US
dc.relation.journalJournal of Molecular Modeling
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/231706/Norway/"Eeny, meeny, miny, moe": Selectivity-determining factors in asymmetric catalysis//en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleAccurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materialsen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US


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