Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101676
Title: Unusually Fast Phosphorescence from Ir(III) Complexes via Dinuclear Molecular Design
Authors: Shafikov, M. Z.
Daniels, R.
Kozhevnikov, V. N.
Issue Date: 2019
Publisher: American Chemical Society
Citation: Shafikov M. Z. Unusually Fast Phosphorescence from Ir(III) Complexes via Dinuclear Molecular Design / M. Z. Shafikov, R. Daniels, V. N. Kozhevnikov. — DOI 10.1021/acs.jpclett.9b03002 // Journal of Physical Chemistry Letters. — 2019. — P. 7015-7024.
Abstract: The design and detailed photophysical study of two novel Ir(III) complexes featuring mono- and dinuclear design are presented. Emission quantum yield and decay times in solution are φPL = 90% and τ(300 K) = 1.16 μs for the mononuclear complex 5, and φPL = 95% and τ(300 K) = 0.44 μs for the dinuclear complex 6. These data indicate an almost 3-fold increase in the phosphorescence rate for dinuclear complex 6 compared to 5. Zero-field splitting (ZFS) of the T1 state also increases from ZFS = 65 cm-1 for the mononuclear complex to ZFS = 205 cm-1 for the dinuclear complex and is accompanied by a drastic shortening of the individual decay times of T1 substates. With the help of TD-DFT calculations, we rationalize that the drastic changes in the T1 state properties in the dinuclear complex originate from an increased number of excited states available for direct spin-orbit coupling (SOC) routes as a result of electronic coupling of Ir-Cl antibonding molecular orbitals of the two coordination sites. © 2019 American Chemical Society.
Keywords: CHLORINE COMPOUNDS
COORDINATION REACTIONS
DESIGN FOR TESTABILITY
EXCITED STATES
MOLECULAR ORBITALS
PHOSPHORESCENCE
COORDINATION SITES
ELECTRONIC COUPLING
EMISSION QUANTUM YIELD
MONONUCLEAR COMPLEXES
PHOTOPHYSICAL STUDIES
SPIN-ORBIT COUPLINGS
TD-DFT CALCULATIONS
ZERO-FIELD SPLITTINGS
IRIDIUM COMPOUNDS
URI: http://hdl.handle.net/10995/101676
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85074759551
PURE ID: 11333581
ca695cbd-22e7-4c91-af61-027d58f39c52
ISSN: 19487185
DOI: 10.1021/acs.jpclett.9b03002
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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