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Open AccessArticle

Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)3 Complexes

1
Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
2
Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
*
Authors to whom correspondence should be addressed.
Molecules 2018, 23(3), 577; https://doi.org/10.3390/molecules23030577
Received: 4 February 2018 / Revised: 26 February 2018 / Accepted: 1 March 2018 / Published: 5 March 2018
(This article belongs to the Special Issue Advanced Functional Dyes)
The fac-Ir(ppy)3 complex, where ppy denotes 2-phenylpyridine, is one of the well-known luminescent metal complexes having a high quantum yield. However, there have been no specific molecular design guidelines for color tuning. For example, it is still unclear how its optical properties are changed when changing substitution groups of ligands. Therefore, in this study, differences in the electronic structures and optical properties among several substituted fac-Ir(ppy)3 derivatives are examined in detail by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. On the basis of those results, we present rational design guidelines for absorption and emission color tuning by modifying the species of substituents and their substitution positions. View Full-Text
Keywords: phosphorescent light-emitting materials; time-dependent density functional theory (TD-DFT); optical property; fac-Ir(ppy)3 complex; substituent effect phosphorescent light-emitting materials; time-dependent density functional theory (TD-DFT); optical property; fac-Ir(ppy)3 complex; substituent effect
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MDPI and ACS Style

Natori, Y.; Kitagawa, Y.; Aoki, S.; Teramoto, R.; Tada, H.; Era, I.; Nakano, M. Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)3 Complexes. Molecules 2018, 23, 577.

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