The powder X-band electron paramagnetic resonance spectroscopy of septet pyridyl-2,4,6-trinitrene.

Autor: Chapyshev SV; Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russian Federation.; Lehrstuhl für Organische Chemie II, Ruhr-Universität, Bochum, Germany., Korchagin DV; Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russian Federation., Costa P; Lehrstuhl für Organische Chemie II, Ruhr-Universität, Bochum, Germany., Sander W; Lehrstuhl für Organische Chemie II, Ruhr-Universität, Bochum, Germany.
Jazyk: angličtina
Zdroj: Magnetic resonance in chemistry : MRC [Magn Reson Chem] 2022 Aug; Vol. 60 (8), pp. 829-835. Date of Electronic Publication: 2022 Mar 25.
DOI: 10.1002/mrc.5269
Abstrakt: The first X-band EPR spectrum containing only non-overlapping signals of septet pyridyl-2,4,6-trinitrene and triplet pyridylnitrenes is reported. This spectrum was recorded after photolysis of 2,4,6-triazidopyridine in solid argon at 5 K. The zero-field splitting (ZFS) parameters of this trinitrene as well as of intermediate triplet mononitrenes and quintet dinitrenes formed at early stages of the photolysis were determined using the combination of modern computer line-shape spectral simulations and density functional theory (DFT) calculations. It was found that septet pyridyl-2,4,6-trinitrene has the record negative parameter D S  = -0.1031 cm -1 among all known to date septet pyridyl-2,4,6-trinitrenes and may be of interest as a model multi-qubit spin system for investigations of quantum computation processing.
(© 2022 John Wiley & Sons, Ltd.)
Databáze: MEDLINE
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