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• W2017861660 abstract "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." @default.
• W2017861660 created "2016-06-24" @default.
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• W2017861660 date "2010-01-01" @default.
• W2017861660 modified "2023-10-18" @default.
• W2017861660 title "Modulation of iridium(iii) phosphorescence via photochromic ligands: a density functional theory study" @default.
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• W2017861660 doi "https://doi.org/10.1039/c0cp00564a" @default.
• W2017861660 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20877839" @default.
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