Recent transport measurements [Churchill et al. Nature Phys. 5, 321 (2009)] found a surprisingly large, 2-3 orders of magnitude larger than usual (13)C hyperfine coupling (HFC) in (13)C enriched single-wall carbon nanotubes. We formulate the theory of the nuclear relaxation time in the framework of the Tomonaga-Luttinger liquid theory to enable the determination of the HFC from recent data by Ihara et al. [Europhys. Lett. 90, 17,004 (2010)]. Though we find that 1/T(1) is orders of magnitude enhanced with respect to a Fermi-liquid behavior, the HFC has its usual, small value. Then, we reexamine the theoretical description used to extract the HFC from transport experiments and show that similar features could be obtained with HFC-independent system parameters.
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http://dx.doi.org/10.1103/PhysRevLett.107.187204 | DOI Listing |
J Phys Chem A
January 2025
University of Göttingen, Institute for Physical Chemistry, Tammannstraße 6, 37077,Göttingen Germany.
Rotational spectroscopy is an excellent tool for structure determination, which can provide additional insights into local electronic structure by investigating the hyperfine pattern due to nuclear quadrupole coupling. Jet-cooled molecules are good experimental benchmark targets for electronic structure calculations, as they are free of environmental effects. We report the rotational spectra of 2-chlorobenzaldehyde, 3-chlorobenzaldehyde, and 4-chlorobenzaldehyde, including a complete experimental description of the nuclear quadrupole coupling constants, which were previously not experimentally determined.
View Article and Find Full Text PDFJ 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 PDFSci Rep
January 2025
Centre for Molecular and Materials Science, TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3, Canada.
This paper describes muon spin spectroscopy studies of 12-phosphatetraphene stabilized by a peri-trifluoromethyl group and a meso-aryl substituent. Even though the prepared solution in tetrahydrofuran (THF) was quite dilute (0.060 M) for transverse-field muon spin rotation (TF-µSR) measurements, the π-extended heavier congener of tetraphene presented a pair of signals due to a muoniated radical from which the muon hyperfine coupling constant (hfc) was determined.
View Article and Find Full Text PDFSci Adv
January 2025
Institute of Molecular Physical Science, ETH Zurich, 8093 Zurich, Switzerland.
Chemphyschem
December 2024
Centre for Advanced Electron Spin Resonance, The Clarendon Laboratory, Department of Physics, University of Oxford, Parks Road, Oxford, OX1 3PU, United Kingdom.
With a view towards the development of molecular spintronics, non-linear optics, and qubits, a great amount of research effort aims to establish the factors which govern the spin classification of diradicals. Electron spin resonance (ESR) is an indispensable tool for such research. However, in some cases, the mere presence of an ESR spectrum is insufficient to ascertain that the presumed diradical is indeed a triplet state.
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