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 fundamen

SUBMITTER: Zhu G 

PROVIDER: S-EPMC9214957 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature