Replication Data for: Spirocyclic pyrrolidinyl nitroxides with exo-methylene substituents

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Sowiński, Mateusz P.; Warnke, Anna-Luisa; Lund, Bjarte A.; Skagseth, Susann; Cordes, David B.; Lovett, Janet E.; Haugland, Marius M., 2024, "Replication Data for: Spirocyclic pyrrolidinyl nitroxides with exo-methylene substituents", https://doi.org/10.18710/PIZ7H1, DataverseNO, V1
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Description
Nitroxides are stable organic radicals with exceptionally long lifetimes, which render them uniquely suitable as observable probes or polarising agents for spectroscopic investigation of biomolecular structure and dynamics. Radical-based probes for biological applications are ideally characterized by both robustness towards reductive degradation and beneficial electron spin relaxation parameters. These properties are largely influenced by the molecular structure of the nitroxide scaffold, and also by the conformations it prefers to adopt. In this study we present the synthesis of the first nitroxides based on a spirocyclic pyrrolidine scaffold with an exocyclic methylene substituent. Results presented in this work suggest that this new family of nitroxides can provide access to multifunctionalized probes and polarising agents suitable for use in biological environments. This dataset contains raw files and analysis reports of 1HNMR, 13CNMR f all compounds synthesized for and used in work Spirocyclic pyrrolidinyl nitroxides with exo-methylene substituents. Moreover, copies of ATR-FTIR spectroscopy and high resolution mass spectrometry are included for novel compounds. For nitroxides raw files of X-band CW-EPR spectra, kinetic runs based on CW-EPR spectra and Q-band EPR relaxation measurements are included. Dataset is completed with X-ray crystallography CIF files and raw cyclic voltammograms. (2024-05-28)
Subject Chemistry; Physics
Keyword Nitroxide, Radical, Electron paramagnetic resonance spectroscopy EPR (ESR), Reduction stability, Nuclear magnetic resonance (NMR), High resolution mass spectrometry (HRMS), Infrafred spectroscopy (IR), Relaxation time T1, Phase memory time (Tm), X-ray crystallography, Single crystal X-Ray diffraction (SCXRD), Conformational analysis, Cyclic voltammetry (CV)
Related Publication Sowiński, M. P.; Warnke, A.-L.; Lund, B. A.; Skagseth, S.; Cordes, D. B., Lovett, J. E.; Haugland, M. M. Spirocyclic pyrrolidinyl nitroxides with exo-methylene substituents, ChemRxiv 2024, doi:10.26434/chemrxiv-2024-zf1m7doi: 10.26434/chemrxiv-2024-zf1m7
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exo_methylene_spiro_nitroxides_dataset.zip
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