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Magnetic Properties, Spin-Vibration Couplings, and Temperature Effects in Phenalenyl and Triangulene.
J Chem Theory Comput
January 2025
Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain.
We introduce a computational methodology for evaluating and analyzing spin-vibration couplings in molecular systems, enabling insights into the interplay between electronic spins and molecular vibrations. By mapping ab initio electronic structure calculations onto molecular spin Hamiltonians, our approach captures those vibrational interactions potentially driving spin relaxation process. Spin-vibration couplings, derived from Holstein and Peierls terms, highlight the pivotal role of vibrational mode symmetry in spin decoherence and efficient energy dissipation.
View Article and Find Full Text PDFAnalysis of polaron pair lifetime dynamics and secondary processes in exciplex driven TADF OLEDs using organic magnetic field effects.
Sci Rep
December 2024
Semiconductor Physics, Institute of Physics, Chemnitz University of Technology, 09126, Chemnitz, Germany.
Magnetic field effects (MFEs) in thermally activated delayed fluorescence (TADF) materials have been shown to influence the reverse intersystem crossing (RISC) and to impact on electroluminescence (EL) and conductivity. Here, we present a novel model combining Cole-Cole and Lorentzian functions to describe low and high magnetic field effects originating from hyperfine coupling, the Δg mechanism, and triplet processes. We applied this approach to organic light-emitting devices of third generation based on tris(4-carbazoyl-9-ylphenyl)amine (TCTA) and 2,2',2″-(1,3,5-benzinetriyl)-tris(1-phenyl-1-H-benzimidazole) (TPBi), exhibiting blue emission, to unravel their loss mechanisms.
View Article and Find Full Text PDFRoom-Temperature Optical Spin Polarization of an Electron Spin Qudit in a Vanadyl-Free Base Porphyrin Dimer.
J Am Chem Soc
January 2025
Department of Chemistry "U. Schiff", University of Florence & UdR INSTM Firenze, 50019 Sesto Fiorentino, Italy.
Photoexcited organic chromophores appended to molecular qubits can serve as a source of spin initialization or multilevel qudit generation for quantum information applications. So far, this approach has been primarily investigated in chromophore-stable radical systems. Here, we extend this concept to a linked oxovanadium(IV) porphyrin-free-base porphyrin dimer.
View Article and Find Full Text PDFHypershifted spin spectroscopy with dynamic nuclear polarization at 1.4 K.
Sci Adv
December 2024
Laboratoire des Biomolécules, LBM, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France.
Dynamic nuclear polarization (DNP) enhances nuclear magnetic resonance (NMR) sensitivity by transferring polarization from unpaired electrons to nuclei, but nearby nuclear spins are difficult to detect or "hidden" due to strong electron-nuclear couplings that hypershift their NMR resonances. Here, we detect these hypershifted spins in a frozen glycerol-water mixture doped with TEMPOL at ~1.4 K using spin diffusion enhanced saturation transfer (SPIDEST), which indirectly reveals their spectrum.
View Article and Find Full Text PDFNuclear Magnetic Resonance with a Levitating Microparticle.
Phys Rev Lett
November 2024
Laboratoire De Physique de l'École Normale Supérieure, École Normale Supérieure, PSL Research University, CNRS, Sorbonne Université, Université Paris Cité, 24 rue Lhomond, 75231 Paris Cedex 05, France.
Nuclear magnetic resonance (NMR) spans diverse fields from biology to quantum science. Employing NMR on a floating object could unveil novel possibilities beyond conventional operational paradigms. Here, we observe NMR within a levitating microdiamond using the nuclear spins of nitrogen-14 atoms.
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