Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Russian Federation.
Lehrstuhl für Organische Chemie II, Ruhr-Universität, Bochum, Germany.
Magn Reson Chem. 2022 Aug;60(8):829-835. doi: 10.1002/mrc.5269. Epub 2022 Mar 25.
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 = -0.1031 cm 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.
首次报道了仅包含七重态吡啶-2,4,6-三叠氮和三重态吡啶氮烯的非重叠信号的 X 波段 EPR 谱。该谱是在 5 K 下固态氩中光解 2,4,6-三叠氮吡啶后记录的。使用现代计算机线宽光谱模拟和密度泛函理论（DFT）计算的组合，确定了该三叠氮的零场分裂（ZFS）参数以及在光解早期形成的中间三重态单氮烯和五重态二氮烯。结果发现，七重态吡啶-2,4,6-三叠氮的参数 D 为-0.1031 cm，在所有已知的七重态吡啶-2,4,6-三叠氮中创下了记录新低，可能作为多量子比特自旋系统模型，用于量子计算处理的研究。
