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Modulation of iridi...
Modulation of iridium(III) phosphorescence via photochromic ligands : a density functional theory study
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- Li, Xin (author)
- KTH,Teoretisk kemi,Dept Theoret Chem, Sch Biotechnol, Royal Inst Technol, Stockholm, Sweden; E China Univ Sci & Technol, Shanghai, Peoples R China
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- Zhang, Qiong (author)
- KTH,Teoretisk kemi,Dept Theoret Chem, Sch Biotechnol, Royal Inst Technol, Stockholm, Sweden; E China Univ Sci & Technol, Shanghai, Peoples R China
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- Tu, Yaoquan (author)
- Örebro universitet,Akademin för naturvetenskap och teknik
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- Ågren, Hans (author)
- KTH,Teoretisk kemi,Dept Theoret Chem, Sch Biotechnol, Royal Inst Technol, Stockholm, Sweden
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- Tian, He (author)
- E China Univ Sci & Technol, Shanghai, Peoples R China
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(creator_code:org_t)
- Stockholm, Sweden : Royal Society of Chemistry (RSC), 2010
- 2010
- English.
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In: Physical Chemistry, Chemical Physics - PCCP. - Stockholm, Sweden : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 12:41, s. 13730-13736
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- 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
- Chemistry
- Kemi
- Chemistry
Publication and Content Type
- ref (subject category)
- art (subject category)
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