The surprising effects of sulfur: achieving long excited-state lifetimes in heteroleptic copper(i) emitters.

ABSTRACT: A series of heteroleptic [Cu(N^N)(P^P)][PF₆] complexes is reported in which N^N is a di(methylsulfanyl)-1,10-phenanthroline (2,9-, 3,8- or 4,7-(MeS)₂phen) or di(methoxy)-1,10-phenanthroline (2,9-, 3,8- or 4,7-(MeO)₂phen) and P^P is bis(2-(diphenylphosphano)phenyl)ether (POP) or 4,5-bis(diphenylphosphano)-9,9-dimethylxanthene (xantphos). The effects of the different substituents are investigated through structural, electrochemical and photophysical studies and by using DFT and TD-DFT calculations. Introducing methylsulfanyl groups in the 2,9-, 3,8- or 4,7-positions of the phen domain alters the composition of the frontier molecular orbitals of the [Cu(N^N)(P^P)]⁺ complexes significantly, so that ligand-centred (LC) transitions become photophysical

SUBMITTER: Nohara I 

PROVIDER: S-EPMC8870442 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature