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Density Functional Theory Study of Photophysical Properties of Iridium(III) Complexes with Phenylisoquinoline and Phenylpyridine Ligands
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0001-6508-8355
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-9165-9649
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-1763-9383
E China Univ Sci & Technol, Adv Mat Lab, Shanghai 200237, Peoples R China.;E China Univ Sci & Technol, Inst Fine Chem, Shanghai 200237, Peoples R China..
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 42, p. 20724-20731Article in journal (Refereed) Published
Abstract [en]

Linear and quadratic response time-dependent density functional theory is applied to study the photophysical properties of iridium complexes with phenylisoquinoline and phenylpyridine ligands. The ground-state geometries, frontier molecular orbitals, absorption spectra, phosphorescence wavelengths, and radiative rate constants are computed to facilitate better understanding of the structure-property relationships of these iridium complexes used in organic light-emitting diodes (OLEDs) to enhance spin-orbit coupling and triplet state emission. The agreement obtained between calculated and available experimental data indicates a possibility to guide the design of phosphorescence-based OLEDs by predicting their relevant properties through quantum mechanical calculations.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2011. Vol. 115, no 42, p. 20724-20731
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-243208DOI: 10.1021/jp206279gISI: 000296205600049Scopus ID: 2-s2.0-80054945551OAI: oai:DiVA.org:kth-243208DiVA, id: diva2:1356307
Note

QC 20191001

Available from: 2019-10-01 Created: 2019-10-01 Last updated: 2019-10-01Bibliographically approved

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Minaev, Boris F.Ågren, Hans

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