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Geometric Signatures as Important Factors to Control the Photo-Stabilities of the Phosphorescent Pd(II)/Pt(II) Complexes: A Case Study

Operation lifetime, as an important parameter, determines the performance of phosphorescent organic light-emitting diodes (OLEDs). Unveiling the intrinsic degradation mechanism of emission material is crucial for improving the operation’s lifetime. In this article, the photo-stabilities of tetradent...

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Autores principales: Luo, Yafei, Tang, Lingkai, Chen, Zhongzhu, Xu, Zhigang, An, Yanan, Li, Mingyao, Hu, Jianping, Tang, Dianyong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10302833/
https://www.ncbi.nlm.nih.gov/pubmed/37375142
http://dx.doi.org/10.3390/molecules28124587
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author Luo, Yafei
Tang, Lingkai
Chen, Zhongzhu
Xu, Zhigang
An, Yanan
Li, Mingyao
Hu, Jianping
Tang, Dianyong
author_facet Luo, Yafei
Tang, Lingkai
Chen, Zhongzhu
Xu, Zhigang
An, Yanan
Li, Mingyao
Hu, Jianping
Tang, Dianyong
author_sort Luo, Yafei
collection PubMed
description Operation lifetime, as an important parameter, determines the performance of phosphorescent organic light-emitting diodes (OLEDs). Unveiling the intrinsic degradation mechanism of emission material is crucial for improving the operation’s lifetime. In this article, the photo-stabilities of tetradentate transition metal complexes, the popular phosphorescent materials, are explored by means of density functional theory (DFT) and time-dependent (TD)-DFT, aiming to illustrate the geometric signatures as important factors to control the photo-stabilities. Results indicate that for the tetradentate Ni(II), Pd(II), and Pt(II) complexes, the coordinate bonds of the Pt(II) complex exhibit stronger strength. It seems that the strengths of coordinate bonds are closely related to the atomic number of the metal center in the same group, which could be attributed to the various electron configurations. The effect of intramolecular and intermolecular interactions on ligand dissociation is also explored here. The large intramolecular steric hindrance and strong π-π interaction between the Pd(II) complexes caused by aggregation could effectively raise the energy barriers of the dissociation reaction, leading to an unfeasible reaction pathway. Moreover, the aggregation of Pd(II) complex can change the photo-deactivation mechanism as compared to that of monomeric Pd(II) complex, which is favored for avoiding the TTA (triplet-triplet annihilation) process.
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spelling pubmed-103028332023-06-29 Geometric Signatures as Important Factors to Control the Photo-Stabilities of the Phosphorescent Pd(II)/Pt(II) Complexes: A Case Study Luo, Yafei Tang, Lingkai Chen, Zhongzhu Xu, Zhigang An, Yanan Li, Mingyao Hu, Jianping Tang, Dianyong Molecules Article Operation lifetime, as an important parameter, determines the performance of phosphorescent organic light-emitting diodes (OLEDs). Unveiling the intrinsic degradation mechanism of emission material is crucial for improving the operation’s lifetime. In this article, the photo-stabilities of tetradentate transition metal complexes, the popular phosphorescent materials, are explored by means of density functional theory (DFT) and time-dependent (TD)-DFT, aiming to illustrate the geometric signatures as important factors to control the photo-stabilities. Results indicate that for the tetradentate Ni(II), Pd(II), and Pt(II) complexes, the coordinate bonds of the Pt(II) complex exhibit stronger strength. It seems that the strengths of coordinate bonds are closely related to the atomic number of the metal center in the same group, which could be attributed to the various electron configurations. The effect of intramolecular and intermolecular interactions on ligand dissociation is also explored here. The large intramolecular steric hindrance and strong π-π interaction between the Pd(II) complexes caused by aggregation could effectively raise the energy barriers of the dissociation reaction, leading to an unfeasible reaction pathway. Moreover, the aggregation of Pd(II) complex can change the photo-deactivation mechanism as compared to that of monomeric Pd(II) complex, which is favored for avoiding the TTA (triplet-triplet annihilation) process. MDPI 2023-06-06 /pmc/articles/PMC10302833/ /pubmed/37375142 http://dx.doi.org/10.3390/molecules28124587 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Luo, Yafei
Tang, Lingkai
Chen, Zhongzhu
Xu, Zhigang
An, Yanan
Li, Mingyao
Hu, Jianping
Tang, Dianyong
Geometric Signatures as Important Factors to Control the Photo-Stabilities of the Phosphorescent Pd(II)/Pt(II) Complexes: A Case Study
title Geometric Signatures as Important Factors to Control the Photo-Stabilities of the Phosphorescent Pd(II)/Pt(II) Complexes: A Case Study
title_full Geometric Signatures as Important Factors to Control the Photo-Stabilities of the Phosphorescent Pd(II)/Pt(II) Complexes: A Case Study
title_fullStr Geometric Signatures as Important Factors to Control the Photo-Stabilities of the Phosphorescent Pd(II)/Pt(II) Complexes: A Case Study
title_full_unstemmed Geometric Signatures as Important Factors to Control the Photo-Stabilities of the Phosphorescent Pd(II)/Pt(II) Complexes: A Case Study
title_short Geometric Signatures as Important Factors to Control the Photo-Stabilities of the Phosphorescent Pd(II)/Pt(II) Complexes: A Case Study
title_sort geometric signatures as important factors to control the photo-stabilities of the phosphorescent pd(ii)/pt(ii) complexes: a case study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10302833/
https://www.ncbi.nlm.nih.gov/pubmed/37375142
http://dx.doi.org/10.3390/molecules28124587
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