Comprehension of the Effect of a Hydroxyl Group in Ancillary Ligand on Phosphorescent Property for Heteroleptic Ir(III) Complexes: A Computational Study Using Quantitative Prediction

Wang, Xiaolin; Yang, Honghui; Wen, Yaping; Wang, Li; Li, Junfeng; Zhang, Jinglai

doi:10.1021/acs.inorgchem.7b00946

Cited by 42 publications

(20 citation statements)

References 56 publications

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“…For transition metal compounds, it is evident from Kasha's rule that phosphorescence should be emitted from the lowest‐lying triplet excited state T 1 due to the rather quick internal conversion (IC) from higher triplet excited states T n to the T 1 state . For the sake of reproducing the emissive wavelengths, we compute the vertical transition emission and the 0–0 transition emission for the complexes from these two classes.…”

Section: Resultsmentioning

confidence: 99%

Effects of intramolecular hydrogen bonds on phosphorescence emission: A theoretical perspective

Yan

Zhang

Cai

et al. 2020

Applied Organom Chemis

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Importing intramolecular hydrogen bond in phosphorescent transition metal complexes has been considered one of the excellent approaches to improve the electroluminescence performance of organic light‐emitting diodes in real applications. However, the relationships between such H‐bond structure and phosphorescent properties have not been theoretically revealed yet. In this study, two types of intramolecular hydrogen bonds are introduced into the two classes of traditional materials, that is, Pt(II) and Ir(III) complexes (1a and 2a) to completely elucidate their influence on the structures and properties by comparing with the original phosphors (1b and 2b) using density functional theory/time‐dependent density functional theory for the first time. A comprehensive analysis of the geometric structures, molecular orbitals, and luminescence properties (including phosphorescence emission wavelengths and radiative and nonradiative decay processes) has been carried out. Our theoretical model highlights that complexes 1a and 2a embedded with H‐bonds significantly promote the phosphorescence emission band blue‐shifted and restrict molecular deformations compared with the corresponding 1b and 2b, which can provide helpful guidance to regulate and design several aspects of highly efficient blue phosphorescent emitters.

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Section: Resultsmentioning

confidence: 99%

Effects of intramolecular hydrogen bonds on phosphorescence emission: A theoretical perspective

Yan

Zhang

Cai

et al. 2020

Applied Organom Chemis

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“…These complexes are the octahedral structures in which two N atoms in dfppy are located at the trans position as depicted in the structure of 1 in Figure . Such geometrical structures are verified to be the most stable configurations by the crystal structure of 1 and previous theoretical calculations . The optimized ground‐state structures of 2 – 5 are shown in Figure S1 in the SI.…”

Section: Resultsmentioning

confidence: 99%

Towards deep‐blue phosphorescence: molecular design and property prediction of iridium complexes with pyridinylphosphinate ancillary ligand

Song

Wang

et al. 2019

Applied Organom Chemis

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A series of iridium complexes (1-5), which consist of two 2-(2,4difluorophenyl)pyridine (dfppy)-based primary ligands and one pyridinylphosphinate ancillary ligand, have been investigated theoretically for screening highly efficient deep-blue light-emitting materials. Compared with the reported dfppy-based emitter 1, the designed iridium complexes 3-5 with the introduction of a stronger electron-withdrawing (-CN, -CF 3 , or o-carborane) group and a bulky electron-donating (tert-butyl) group in dfppy ligands can be achieved to display the emission peaks at 443, 442, and 447 nm, respectively. The electronic structures, absorption and emission properties, radiative and nonradiative processes of their excited states, and charge injection and transport properties of the iridium complexes are analyzed in detail. The calculated results show that designed iridium complexes have comparable radiative and nonradiative rate constants with 1, and are expected to have similar quantum efficiency with 1. Meanwhile, these designed complexes keep the advantages of the charge transport properties of 1, indicating that they are potential iridium complexes for efficient deep-blue phosphorescence. This work provides more in-depth understanding the structure-property relationship of dfppy-based iridium complexes, and shed lights on molecular design for deep-blue phosphorescent metal complexes.

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“…The stability is an important index for the use of cells. The absolute hardness (η) can be calculated to estimate the stability of cells using the following equation [30]:…”

Section: Ionization Potential (Ip) Electron Affinity (Ea) and Reorgmentioning

confidence: 99%

DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials

Qiu

Pei

et al. 2019

Applied Sciences

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To improve the hole-transport ability and photoelectric properties of perovskite solar cells, the ground-state geometry, frontier molecular orbital, and mobility of two organic molecules were investigated using density functional theory (DFT) with the Marcus hopping model. The absorption spectra were calculated using time-dependent DFT. The result indicated that the increase in the conjugated chain and change in the substituted group location from meta to para cause low mobility, which has a negative effect on the hole-transporting ability.

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Comprehension of the Effect of a Hydroxyl Group in Ancillary Ligand on Phosphorescent Property for Heteroleptic Ir(III) Complexes: A Computational Study Using Quantitative Prediction

Cited by 42 publications

References 56 publications

Effects of intramolecular hydrogen bonds on phosphorescence emission: A theoretical perspective

Effects of intramolecular hydrogen bonds on phosphorescence emission: A theoretical perspective

Towards deep‐blue phosphorescence: molecular design and property prediction of iridium complexes with pyridinylphosphinate ancillary ligand

DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials

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