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http://dx.doi.org/10.1002/anie.200463084 | DOI Listing |
Nat Commun
December 2024
Department of Neurology, Massachusetts General Hospital and Harvard Medical School, Boston, MA, USA.
Dalton Trans
January 2025
Max Planck Institute for Chemical Energy Conversion, Stiftstraße 34-36, D-45470 Mülheim an der Ruhr, Germany.
Aquo and hydroxo ligands play an essential role in the chemistry of many copper enzymes and small molecule catalysts. The formation of a series of copper complexes with HO and OH ligands in various positions, including [Cu(bpy)(OAc)(HO)] (Cu-I), [Cu(bpy)(OH)(HO)] (Cu-III), [Cu(OH)(HO)] (Cu-IV), [Cu(bpy)(HO)(HO)] (Cu-V) and [Cu(bpy)(HO)] (Cu-VI), were investigated through Electron Paramagnetic Resonance (EPR) and UV-Vis spectroscopy in aqueous copper bipyridine solutions in the dependence of the pH and the copper-to-bipyridine ratio (bpy = 2,2'-bipyridine). H- and O-enrichment of the copper complexes allowed us to determine the H and O nuclear hyperfine interactions of their HO ligands Q-band Electron Nuclear Double Resonance (ENDOR) spectroscopy.
View Article and Find Full Text PDFJ Phys Chem B
October 2024
Division of Chemistry and Chemical Engineering, Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125, United States.
J Chem Theory Comput
October 2024
Department of Chemistry, University of Oxford, Physical and Theoretical Chemistry Laboratory, Oxford OX1 3QZ, United Kingdom.
The chemical reactivity of radical pairs is strongly influenced by the interactions of electronic and nuclear spins. A detailed understanding of these effects requires a quantum description of the spin dynamics that considers spin-dependent reaction rates, interactions with external magnetic fields, spin-spin interactions, and the loss of spin coherence caused by coupling to a fluctuating environment. Modeling real chemical and biochemical systems, which frequently involve radicals with multinuclear spin systems, poses a severe computational challenge.
View Article and Find Full Text PDFJ Magn Reson
August 2024
Zavoisky Physical-Technical Institute, FRC Kazan Scientific Center of RAS, 420029, Kazan, Russia. Electronic address:
The anisotropic Zeeman interaction of an ion, and the strong hyperfine interaction with its own nucleus, can significantly influence its interactions with the local environment. These effects, including the reduction of the effective magnetic moment of the electron spin and the phase memory decay rate, are studied theoretically. Analytical expressions describing the mean magnetic moment of the electron spin are obtained.
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