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Updated: Oct 10, 2025

Rapid Scan Electron Paramagnetic Resonance Opens New Avenues for Imaging Physiologically Important Parameters In Vivo
Published on: September 26, 2016
A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond
Vincenzo Barone1, Marco Fusè1, Sandra Mónica Vieira Pinto1
1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
Abstract:
Nitroxide radicals are characterized by a long-lived open-shell electronic ground state and are strongly sensitive to the chemical environment, thus representing ideal spin probes and spin labels for paramagnetic biomolecules and materials. However, the interpretation of spectroscopic parameters in structural and dynamic terms requires the aid of accurate quantum chemical computations. In this paper we validate a computational model rooted into double-hybrid functionals and second order vibrational perturbation theory. Then, we provide reference quantum chemical results for the structures, vibrational frequencies and other spectroscopic features of a large panel of nitroxides of current biological and/or technological interest.
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