The powder X‐band electron paramagnetic resonance spectroscopy of septet pyridyl‐2, 4, 6‐trinitrene. (25th March 2022)

• Record Type: Journal Article
• Authors: Chapyshev, Sergei V.; Korchagin, Denis V.; Costa, Paulo; Sander, Wolfram
• Is Part Of: Magnetic resonance in chemistry. Volume 60:Number 8(2022)
• Page Start: 829
• Page End: 835
• Publication Date: 2022-03-25
• Subjects: EPR spectroscopy -- high‐spin states -- matrix isolation -- molecular magnets -- nitrenes -- zero‐field splitting; Nuclear magnetic resonance spectroscopy -- Periodicals; Chemistry, Organic -- Periodicals; Magnetic resonance -- Periodicals; 538.36
• DOI: 10.1002/mrc.5269
• Languages: English
• ISSNs: 0749-1581

Abstract

Abstract: 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. Abstract : Septet pyridyl‐2, 4, 6‐trinitre with the record negative zero‐field splitting parameter D was generated by the photolysis of 2, 4, 6‐triazidopyridine in solid argon at 5 K and characterized with X‐band electron paramagnetic resonance (EPR) spectroscopy and modern computer line‐shape spectral simulations.