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Issue 48, 2018
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Sulfamoyl nitrenes: singlet or triplet ground state?

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Abstract

Unlike a triplet spin-state for alkyl- and aryl-sulfonylnitrenes, theoretical computations suggest a closed-shell singlet (CSS) ground state for simple sulfamoylnitrenes R2NS(O)2–N (R = H and Me) due to intramolecular N⋯N interactions. Experimentally, both sulfamoylnitrenes, generated in the laser photolysis of the corresponding azides, were isolated in the triplet state as evidenced by EPR (5 K) and IR (3 K) spectroscopy. The formation of the higher-energy triplet state is reasonably explained by a change of spin from the initially generated CSS state through a low-energy minimum energy crossing point (MECP).

Graphical abstract: Sulfamoyl nitrenes: singlet or triplet ground state?

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Publication details

The article was received on 23 Apr 2018, accepted on 20 May 2018 and first published on 21 May 2018


Article type: Communication
DOI: 10.1039/C8CC03278E
Citation: Chem. Commun., 2018,54, 6136-6139
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    Sulfamoyl nitrenes: singlet or triplet ground state?

    Y. Lu, H. Li, M. Abe, D. Bégué, H. Wan, G. Deng, J. Xu, K. Liu and X. Zeng, Chem. Commun., 2018, 54, 6136
    DOI: 10.1039/C8CC03278E

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