title: Molecular structure and magnetic parameters of septet 2,4,6-trinitrenotoluene.
abstract: Septet 2,4,6-trinitrenotoluene is the major paramagnetic product formed during the photolysis of 2,4,6-triazidotoluene in cryogenic matrices. This trinitrene displays different electron paramagnetic resonance (EPR) spectra in solid argon and in 2-methyltetrahydrofuran (2MTHF) glass, corresponding to septet spin states with the zero-field splitting (ZFS) parameters D(S) = -0.0938 cm(-1), E(S) = -0.0040 cm(-1) and D(S) = -0.0934 cm(-1), E(S) = -0.0015 cm(-1), respectively. Analysis of these parameters shows that the molecular and electronic structure of the septet trinitrene derived from the EPR spectrum in argon is in good agreement with the expectations from DFT calculations. The very small parameter E(S) in 2MTHF glass is explained by significant changes of the spin densities on the three nitrene units due to interactions of the nitrogen atom with surrounding 2MTHF molecules.
authors.affiliation: Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432 Chernogolovka, Moscow Region, Russia.
authors.forename: Sergei V
authors.initials: SV
authors.lastname: Chapyshev
authors.forename: Eugenii Ya
authors.initials: EY
authors.lastname: Misochko
authors.forename: Alexander V
authors.initials: AV
authors.lastname: Akimov
authors.forename: Viktor G
authors.initials: VG
authors.lastname: Dorokhov
authors.forename: Patrik
authors.initials: P
authors.lastname: Neuhaus
authors.forename: Dirk
authors.initials: D
authors.lastname: Grote
authors.forename: Wolfram
authors.initials: W
authors.lastname: Sander
mesh_terms: D004578:Electron Spin Resonance Spectroscopy; D008280:Magnetics; D015394:Molecular Structure; D009574:Nitro Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D010782:Photolysis; D014050:Toluene / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000737:chemistry
chemical_list: C545368:2,4,6-trinitrenotoluene; D009574:Nitro Compounds; D014050:Toluene