Journal
INORGANICS
Volume 5, Issue 2, Pages -Publisher
MDPI AG
DOI: 10.3390/inorganics5020023
Keywords
photosensitizers; photochemistry; photophysics; absorption; optimally-tuned range-separated hybrid density functional
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Cyclometalated Ir(III) complexes are of particular interest due to the wide tunability of their electronic structure via variation of their ligands. Here, a series of heteroleptic Ir-based photosensitizers with the general formula [Ir( C<^>N)(2)(N<^>N)](+) has been studied theoretically by means of an optimally-tuned long-range separated density functional. Focusing on the steady-state absorption spectra, correlations between the chemical modification of both ligand types with the natures of the relevant dark and bright electronic states are revealed. Understanding such correlations builds up a basis for the rational design of efficient photocatalytic systems.
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