Issue 28, 2022

A theoretical study on the on–off phosphorescence of novel Pt(ii)/Pt(iv)–bisphenylpyridinylmethane complexes

Abstract

An in-depth theoretical study on the Pt(II)/Pt(IV)–bisphenylpyridinylmethane complexes was carried out, which focused on the geometric/electronic structures, excitation procedures, on–off phosphorescence mechanisms, and structure–optical performance relationships. The key roles of the linkages (LK) connected in the middle of phenylpyridines were carefully investigated using multiple wavefunction analysis methods, such as non-covalent interaction (NCI) visualizations and natural bond orbital (NBO) studies. The phosphorescence-off phenomenon was considered by hole–electron analysis and visualizations, spin–orbit coupling (SOC) studies, and NBO analysis. Through these investigations, the relationship of the substituents in LK and the optical performances were revealed, as well as the fundamental principles of the phosphorescence-quenching mechanism in Pt(IV) complexes, which pave the way for further performance/structural renovation works. In addition, an intuitive visualization method was developed using a heatmap to quantitatively express the SOC matrix elementary (SOCME), which is helpful for big data simplification for phosphorescence analysis.

Graphical abstract: A theoretical study on the on–off phosphorescence of novel Pt(ii)/Pt(iv)–bisphenylpyridinylmethane complexes

Supplementary files

Article information

Article type
Paper
Submitted
15 May 2022
Accepted
07 Jun 2022
First published
22 Jun 2022
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2022,12, 18238-18244

A theoretical study on the on–off phosphorescence of novel Pt(II)/Pt(IV)–bisphenylpyridinylmethane complexes

G. Zhu, Z. Chen, H. Song, A. You and Z. Li, RSC Adv., 2022, 12, 18238 DOI: 10.1039/D2RA03060H

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