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  Trapping x‐ray radiation damage from homolytic Se–C bond cleavage in BnSeSeBn crystals (Bn=benzyl, CH2C6H5)

Schürmann, C. J., Teuteberg, T. T., Stückl, A. C., Ruth, P. N., Hecker, F., Herbst-Irmer, R., et al. (2022). Trapping x‐ray radiation damage from homolytic Se–C bond cleavage in BnSeSeBn crystals (Bn=benzyl, CH2C6H5). Angewandte Chemie International Edition, In Press. doi:10.1002/anie.202203665.

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Schürmann, C. J., Author
Teuteberg, T. T., Author
Stückl, A. C., Author
Ruth, P. N., Author
Hecker, F.1, Author              
Herbst-Irmer, R., Author
Mata, R. A., Author
Stalke, D., Author
Affiliations:
1Research Group of Electron Paramagnetic Resonance, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society, ou_3350281              

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Free keywords: selenium; radicals; benzyl radicals; X-ray damage; charge density determination;
 Abstract: Irradiation of dibenzyl diselenide BnSeSeBn with X-ray or UV-light cleaves the Se-C and the Se-Se bonds, inducing stable and metastable radical states. They are inevitably important to all natural and life sciences. Structural changes due to X-ray-induced Se-C bond-cleavage could be pin-pointed in various high-resolution X-ray diffraction experiments for the first time. Extended DFT methods were applied to characterize the solid-state structure and support the refinement of the observed residuals as contributions from the BnSeSe • radical species. The X-ray or UV-irradiated crystalline samples of BnSeSeBn were characterized by solid-state EPR. This paper provides insight that in the course of X-ray structure analysis of selenium compounds not only organo-selenide radicals like RSe • may occur, but also organo diselenide BnSeSe • radicals and organic radicals R • are generated, particularly important to know in structural biology.

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Language(s): eng - English
 Dates: 2022-04-132022-04-13
 Publication Status: Published online
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 Rev. Type: Peer
 Identifiers: DOI: 10.1002/anie.202203665
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Title: Angewandte Chemie International Edition
Source Genre: Journal
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