Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data

Abstract

In this paper we investigate theoretically the electronic and optical properties of six based Iridium imidazolylidene complexes (numbered 1a, 1b, 2, 2b, 3, 3b) serving as serious candidates for OLED systems. Computations using methods rooted into DFT and TD-DFT explain the observed optical properties. Observed absorption bands have been assigned and computations of the lowest triplet excited states have been performed. Whereas complexes 1a and 1b are non-emissive in solution, the simulated phosphorescence spectra of complexes 2, 2b 3, 3b taking into account the vibrational contributions to the electronic transitions fit nicely the observed ones. The use of vibronic coupling permitted to reproduce and explain the structured phosphorescence spectrum of complexes 2 and 2b, as well as the absence of such structure for complexes 3 and 3b.

Insights into the Optical Properties of Triarylboranes with Strongly Electron‐Accepting Bis(fluoromesityl)boryl Groups: when Theory Meets Experiment

“…In this method, computation of the normal modes of vibration for the geometry‐optimized S 0 and T 0 states is necessary. Note that such a model is valid only if the geometries of the initial (S 0 ) and final (T 0 ) states are rather similar . Interestingly, the geometries of S 0 and T 0 of 2 are computed to be rather similar (Table and Figure , right) leading to a good overlap between the normal modes of the ground and excited states.…”

“…Note that such a model is valid only if the geometries of the initial (S 0 ) and final (T 0 ) states are rather similar. [83,84] Interestingly, the geometries of S 0 and T 0 of 2 are computed to be rather similar (Table 6 and Figure 3, right) leading to a good overlap between the normal modes of the ground and excited states. It was thus possible to simulate the phosphorescence spectrum using the AH model.…”

Unravelling the Origin of the Yellow-Orange Luminescence in Natural and Synthetic Scapolites

“…47 Simulations of the luminescence properties have been performed using the Adiabatic Shift Paradigm. [51][52][53] This approach demonstrated its accuracy when dealing with small to large rigid structures 54,55 . The simulated spectra together with the experimental one are given in Fig.…”

“…Simulations of the luminescence properties have been performed using the adiabatic shift paradigm. − This approach demonstrated its accuracy when dealing with small-to-large rigid structures. , The simulated spectra together with the experimental one are given in Figure . As demonstrated, the experimental and the simulated spectra of the [Na 4 S 2 ] 3+ and [S 2 ] − moieties are in very good agreement.…”

Structural and Spectroscopic Investigations of Two [Cu4X6]2– (X = Cl–, Br–) Clusters: A Joint Theoretical and Experimental Work

“…The simulated shortest wavelength is in very good agreement whereas the highest one is only in reasonable agreement. Indeed, the energy deviation for this lowest energy emission band is around 0.40 eV, which is larger than the usual standard for transition metal complexes. − However, with clusters the deviation seems to be larger . As a matter of fact, the optimized cluster possesses the same geometry as cluster 2 .…”