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Modulation of iridium(III) phosphorescence via photochromic ligands: a density functional theory study
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0001-6508-8355
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
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2010 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 12, no 41, 13730-13736 p.Article in journal (Refereed) Published
Abstract [en]

The photochromic iridium(III) complex (Py-BTE)(2)Ir(acac) synthesized by Tan et al. [W. Tan et al., Org. Lett. 2009, 11, 161-164] has shown distinct photo-reactivity and photo-controllable phosphorescence. We here present a density functional theory study on the (Py-BTE)(2)Ir(acac) complex to explore the mechanism at the molecular level and to help further design of photochromic iridium(III) complexes with the desirable properties. The hybrid functional PBE0, with 25% Hartree-Fock exchange, is found to give an optimal structure compared with X-ray crystallographic data. The absorption bands are well reproduced by using time-dependent density functional theory calculations, lending the possibility to assign the metal-to-ligand and intra-ligand charge transfer transitions. The radiative and nonradiative deactivation rate constants, k(r) and k(nr), are rationalized for both the open-ring and closed-ring forms of the complex. The very large k(nr) and small k(r) make the closed-ring form of the complex non-emissive. The triplet reactivity of the Py-BTE ligand is also studied by performing density functional theory calculations on the potential energy surfaces of the ground state and the lowest triplet state.

Place, publisher, year, edition, pages
2010. Vol. 12, no 41, 13730-13736 p.
Keyword [en]
EFFECTIVE CORE POTENTIALS, CONTAINING 1, 10-PHENANTHROLINE LIGAND, AB-INITIO, SPECTROSCOPIC PROPERTIES, MOLECULAR CALCULATIONS, IR(III) COMPLEXES, ELECTROLUMINESCENT DEVICES, PHOTOPHYSICAL PROPERTIES, EXCITATION-ENERGIES, RHENIUM(I) COMPLEX
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Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-26292DOI: 10.1039/c0cp00564aISI: 000282972400042Scopus ID: 2-s2.0-77958101710OAI: oai:DiVA.org:kth-26292DiVA: diva2:382649
Note
QC 20110103Available from: 2011-01-03 Created: 2010-11-21 Last updated: 2017-12-11Bibliographically approved

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Li, XinÅgren, Hans

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