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Studies of the 5‘-Substituted Phenylisoquinoline-Based Iridium Complexes Using Density Functional Theory by Cheng-Hsien Yang; Wei-Lin Su; Kai-Hung Fang; Shao-Pin Wang; I-Wen Sun is a Chemistry article available to read on EtoBox.

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To examine the effects of coordination sites and the nature of ligands reported for color-tuning of a few cyclometalated Ir(III) complexes, a series of 3′-substituted (F, CH 3 , OCH 3 , and CF 3 ) phenylisoquinoline (piq) ligands were synthesized and successfully used to prepare iridium complexes, including bis ), and bis[1-(5′-fluoro)phenylisoquinolinato-N,C 2′ ]iridium(III) (acetylacetonate) (6a4). Density functional theory results indicate that two conflicting effects, electronic and steric, can be applied to account for the substitution-sensitive coordination sites of piq: the methoxyl-or fluoro-substituted ligand generates both 2′-coordinated and 6′-coordinated isomers. Coordination of methoxy substitution prefers 6′-coordination of piq dominated by steric effects, while coordination of fluoro substitution prefers 2′-coordination, arising from better back-donation of the iridium center. Correlations of HOMO-LUMO gaps with electroluminescence (EL) data are discussed. More importantly, the EL data are well predicted by time-dependent density functional theory calculations.

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Author

Cheng-Hsien Yang; Wei-Lin Su; Kai-Hung Fang; Shao-Pin Wang; I-Wen Sun

Publisher

American Chemical Society (ACS)

Published

2006

Language

EN

Field

Chemistry (Physical Sciences)