Relativistic effects in a phosphorescent Ir(III) complex

Smith, Arthur R. G.; Riley, Mark J.; Lo, Shih‐Chun; Burn, Paul L.; Gentle, Ian R.; Powell, B. J.

doi:10.1103/physrevb.83.041105

Cited by 40 publications

(47 citation statements)

References 27 publications

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“…196 These show an interesting structure that can be understood on the basis of the type of calculations reported here. Briefly, one observes an MCD A-term at low energies arising from the manifold of triplet states around 2.8 eV, which can be traced back through T 1 and T 2 to HOMO→LUMO, HOMO→LUMO+1 and HOMO-1→LUMO transitions.…”

Section: Mevmentioning

confidence: 98%

“…This has previously been found experimentally. 84,196 However, the zero-field splitting of T 2 shows some subtle differences between the two complexes. In Ir(ptz) 3 the T 2 manifold has symmetry A, E, A, E (in order of increasing excitation energy) whereas in Ir(ppy) 3 the same triplet manifold has symmetry E, A, E, A.…”

Section: (E)mentioning

confidence: 99%

“…These excitations are responsible for strong features in the MCD of Ir(ptz) 3 therefore it is predicted that the MCD signal in Ir(ppy) 3 al. 196 and Hofbeck and Yersin. 84 Note that the changes are more significant than the differences from the two-component calculations (cf.…”

Section: Propyl-[124]triazolyl)iridium(iii) [Ir(ptz)mentioning

confidence: 99%

“…196 In particular, scalar relativistic TDDFT calculations with spin-orbit coupling included perturbatively accurately predict the low temperature, high field magnetic circular dichroism and absorption spectra of Ir(ptz) 3 . The low-lying excited states are believed to have a strong metal-to-ligand charge transfer (MLCT) character.…”

Section: Fac-tris(1-methyl-5-phenyl-3-n-propyl-[124]triazolyl)iridimentioning

confidence: 99%

“…11,13,15,86,113,[194][195][196]220 Most approaches taken have included SOC perturbatively. In Chapter 3 it was shown that this approximation accurately reproduces the results of calculations in the two-component formalism, which includes SOC to all orders, in these complexes.…”

Section: Introductionmentioning

confidence: 99%

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Properties of materials for organic light emitting diodes

Smith¹

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Section: Mevmentioning

confidence: 98%

Section: (E)mentioning

confidence: 99%

Section: Propyl-[124]triazolyl)iridium(iii) [Ir(ptz)mentioning

confidence: 99%

Section: Fac-tris(1-methyl-5-phenyl-3-n-propyl-[124]triazolyl)iridimentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Properties of materials for organic light emitting diodes

Smith¹

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A promising strategy for increasing phosphorescent quantum yield: The ligand 10‐cyclic chelate of the tetradentate Pt(II) complex

Gao

Shi

Luo

et al. 2021

Applied Organom Chemis

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In this paper, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used to deeply investigate the photophysical properties and radiative and non-radiative processes of tetradentate Pt(II) complexes with 10-and 11-cyclic chelate ligands. According to the calculated results, the cyclization of ligand can distinctly influence on the emission wavelengths of complexes. In addition, due to the larger spin density, spin-orbit coupling (SOC) matrix element, and smaller metal-centered d-d excited states ( 3 MC) character, singlet-triplet splitting energy (ΔE(S n À T 1 )), the radiation rate constant (k r = 5.9E + 04) of the 10-cyclic chelate ligand complex is significantly higher than that of the 11-cyclic chelate ligand complex (k r = 1.9E + 04). In the case of temperature-dependent non-radiative process, compared with 11-cyclic chelate ligand complex, 10-cyclic chelate ligand complex should possess the larger non-radiative rate because of the lower energy barrier from the excited state to 3 MC. What's more, the 10-cyclic chelate ligand complex has small Huang-Rhys factor, which suggests that the 10-cyclic chelate ligand complex has better rigidity and color purity. This investigation could provide some useful information for designing the highperformance organic light-emitting diode (OLED) materials. K E Y W O R D S 10-and 11-cyclic chelate ligands, density functional theory, organic light-emitting diodes (OLEDs), tetradentate Pt(II) complex Jianping Hu and Dianyong Tang contributed equally to this work.

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Spin–Orbit Coupling in Phosphorescent Iridium(III) Complexes

2011

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We study the excited states of two iridium(III) complexes with potential applications in organic light-emitting diodes: fac-tris(2-phenylpyridyl)iridium(III) [Ir(ppy)(3)] and fac-tris(1-methyl-5-phenyl-3-n-propyl-[1,2,4]triazolyl)iridium(III) [Ir(ptz)(3)]. Herein we report calculations of the excited states of these complexes from time-dependent density functional theory (TDDFT) with the zeroth-order regular approximation (ZORA). We show that results from the one-component formulation of ZORA, with spin-orbit coupling included perturbatively, accurately reproduce both the results of the two-component calculations and previously published experimental absorption spectra of the complexes. We are able to trace the effects of both scalar relativistic correction and spin-orbit coupling on the low-energy excitations and radiative lifetimes of these complexes. In particular, we show that there is an indirect relativistic stabilisation of the metal-to-ligand charge transfer (MLCT) states. This is important because it means that indirect relativistic effects increase the degree to which SOC can hybridise singlet and triplet states and hence plays an important role in determining the optical properties of these complexes. We find that these two compounds are remarkably similar in these respects, despite Ir(ppy)(3) and Ir(ptz)(3) emitting green and blue light respectively. However, we predict that these two complexes will show marked differences in their magnetic circular dichroism (MCD) spectra.

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Relativistic effects in a phosphorescent Ir(III) complex

Cited by 40 publications

References 27 publications

Properties of materials for organic light emitting diodes

Properties of materials for organic light emitting diodes

A promising strategy for increasing phosphorescent quantum yield: The ligand 10‐cyclic chelate of the tetradentate Pt(II) complex

Spin–Orbit Coupling in Phosphorescent Iridium(III) Complexes

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