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Rationalizing Photophysics of Co(III) Complexes with Pendant Pyrene Moieties.
Inorg Chem
January 2025
Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.
Pendant organic chromophores have been used to improve the photocatalytic performance of many metal-based photosensitizers, particularly in first-row metals, by increasing π conjugation in ligands and lowering the energy of the photoactive absorption band. Using a combination of spectroscopic studies and computational modeling, we rationalize the excited state dynamics of a Co(III) complex containing pendant pyrene moieties, , where = 1,1'-(4-(pyren-1-yl)pyridine-2,6-diyl)bis(3-methyl-1-imidazol-3-ium). displays higher visible absorptivity, and blue luminescence from pyrene singlet excited states compared with [ = 1,1'-(pyridine-2,6-diyl)bis(3-methyl-1-imidazol-3-ium)] in which the pyrene moiety is absent.
View Article and Find Full Text PDFFactors Affecting the Population of Excited Charge Transfer States in Adenine/Guanine Dinucleotides: A Joint Computational and Transient Absorption Study.
Biomolecules
December 2024
Institut de Chimie Physique, CNRS-UMR8000, Université Paris-Saclay, 91405 Orsay, France.
There is compelling evidence that the absorption of low-energy UV radiation directly by DNA in solution generates guanine radicals with quantum yields that are strongly dependent on the secondary structure. Key players in this unexpected phenomenon are the photo-induced charge transfer () states, in which an electric charge has been transferred from one nucleobase to another. The present work examines the factors affecting the population of these states during electronic relaxation.
View Article and Find Full Text PDFLeveraging Intramolecular π-Stacking to Access an Exceptionally Long-Lived MC Excited State in an Fe(II) Carbene Complex.
J Am Chem Soc
January 2025
Department of Chemistry and the Manitoba Institute for Materials, University of Manitoba, 144 Dysart Road, Winnipeg, Manitoba R3T 2N2, Canada.
The ability to manipulate excited-state decay cascades using molecular structure is essential to the application of abundant-metal photosensitizers and chromophores. Ligand design has yielded some spectacular results elongating charge-transfer excited state lifetimes of Fe(II) coordination complexes, but triplet metal-centered (MC) excited states─recently demonstrated to be critical to the photoactivity of isoelectronic Co(III) polypyridyls─have to date remained elusive, with temporally isolable examples limited to the picosecond regime. With this report, we show how strong-field donors and intramolecular π-stacking can conspire to stabilize a long-lived MC excited state for a remarkable 4.
View Article and Find Full Text PDFDoublet Spin State Mediated Photoluminescence Upconversion in Organic Radical Donor-Triplet Acceptor Dyads.
J Am Chem Soc
January 2025
Department of Chemistry, University of Illinois Chicago, Chicago, Illinois 60607, United States.
Donor-acceptor dyads are promising materials for improving triplet-sensitized photon upconversion due to faster intramolecular energy transfer (ET), which unfortunately competes with charge transfer (CT) dynamics. To circumvent the issue associated with CT, we propose a novel purely organic donor-acceptor dyad, where the CT character is confined within the donor moiety. In this work, we report the synthesis and characterization of a stable organic radical donor-triplet acceptor dyad () consisting of the acceptor perylene () linked to the donor (4--carbazolyl-2,6-dichlorophenyl)-bis(2,4,6-trichlorophenyl)methyl radical ().
View Article and Find Full Text PDFComputing Excited States of Very Large Systems with Range-Separated Hybrid Functionals and the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT).
J Phys Chem Lett
December 2024
Theoretical Chemistry Group, Molecular Chemistry, Materials and Catalysis Division (MOST), Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Place Louis Pasteur 1, B-1348 Louvain-la-Neuve, Belgium.
Simplified quantum chemistry (sQC) methods can routinely compute excited states for very large systems in an "all-atom" fashion. They are viable alternatives to regular multiscale schemes. sQC methods have the advantage of accounting explicitly for all of the environment at a quantum mechanical (QM) level.
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