Modulation of iridium(III) phosphorescence via photochromic ligands: a density functional theory study

Li, XinKTH,Teoretisk kemi,Dept Theoret Chem, Sch Biotechnol, Royal Inst Technol, Stockholm, Sweden; E China Univ Sci & Technol, Shanghai, Peoples R China (författare)

Modulation of iridium(III) phosphorescence via photochromic ligands : a density functional theory study

QC 20110103
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.

Zhang, QiongKTH,Teoretisk kemi,Dept Theoret Chem, Sch Biotechnol, Royal Inst Technol, Stockholm, Sweden; E China Univ Sci & Technol, Shanghai, Peoples R China(Swepub:kth)u1r2uw7h (författare)
Tu, YaoquanÖrebro universitet,Akademin för naturvetenskap och teknik(Swepub:oru)ytu (författare)
Ågren, HansKTH,Teoretisk kemi,Dept Theoret Chem, Sch Biotechnol, Royal Inst Technol, Stockholm, Sweden(Swepub:kth)u1l2s96v (författare)
Tian, HeE China Univ Sci & Technol, Shanghai, Peoples R China (författare)
KTHTeoretisk kemi (creator_code:org_t)

Ingår i:Physical Chemistry, Chemical Physics - PCCPStockholm, Sweden : Royal Society of Chemistry (RSC)12:41, s. 13730-137361463-90761463-9084

Av författaren/redakt...: Li, Xin; Zhang, Qiong; Tu, Yaoquan; Ågren, Hans; Tian, He

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