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Controlling the Triplet Potential Energy Surface of Bimetallic Platinum(II) Complex by Constructing Structure–Property Relationship: A Theoretical Exploration

Authors :
Luo, Yafei
Cheng, Yan
Zhang, Derong
Mei, Xinyue
Tang, Dianyong
Hu, Jianping
Luo, Ting
Source :
Inorganic Chemistry; February 2023, Vol. 62 Issue: 5 p2440-2455, 16p
Publication Year :
2023

Abstract

For phosphorescent materials, managing the triplet potential energy surface stands for controlling the phosphorescence quantum yield. However, due to the complexity and variability, the triplet potential energy surface can be managed with difficulty. In this work, a series of bimetallic Pt(II) complexes, namely Pt-1, Pt-1-1, Pt-1-2, Pt-2, Pt-3–5, and Pt-6–7, are employed as models to construct a relationship between the structures and triplet potential energy surfaces, aiming to achieve meaningful information to manage the triplet potential energy surface. On the basis of the results, it is observed that the triplet potential energy surface has an intimate connection with the structures of bimetallic Pt(II) complexes. In the case of the primordial Pt(II) complex, the triplet potential energy surface consists of two minimal points, illustrating various properties, which can largely affect the phosphorescence quantum yield. Once the intramolecular steric hindrance, restriction effect, and metallophilic interaction (Pt–Pd/Pd–Pd) are employed by tailoring the structures of primordial Pt(II) complexes, the triplet potential energy surface can be reconstructed via one minimal point-charactered short metal–metal distance, resulting in different photophysical properties. The relationship between the triplet potential energy surface and structure is essentially unveiled from the structural and electronic viewpoints. The conclusions originated from the structural and electronic investigations can be regarded as indicators to accurately and expediently predict the triplet potential energy surfaces of bimetallic Pt(II) complexes. The results presented here are helpful in addressing the designed strategies as they show that the triplet potential energy surfaces of bimetallic Pt(II) complexes can be properly tuned.

Details

Language :
English
ISSN :
00201669 and 1520510X
Volume :
62
Issue :
5
Database :
Supplemental Index
Journal :
Inorganic Chemistry
Publication Type :
Periodical
Accession number :
ejs62039965
Full Text :
https://doi.org/10.1021/acs.inorgchem.2c04421