The five different carbon atom groups (A, B, C, D, and E) on the ellipsoid .
High-temperature vacuum cell and geometry of deposition beams: 1, wire heater; 2, copper heat-transfer rod; 3, water cooling system; 4, quartz vessel with a fulleride powder; 5, heat protection and beam forming orifice; 6, sapphire rod at ; 7, laser beam for deposition rate control; 8, thermocouple.
EPR spectra of the sample at : (a) After sample preparation; (b) after UV photolysis of at ; (c) after subsequent annealing of the photolyzed sample at . Lines of radicals are labeled with open triangles, and lines of radicals are marked with asterisks (see text).
Transient EPR spectrum recorded under UV irradiation of solid mixture at . Solid line is the best fit obtained for simulated spectrum containing two triplet species: species 1 ( and ) and species 2 ( and ). Relative concentrations: Species 1/species .
EPR spectra of the sample at : (a) After UV photolysis of at ; (b) subsequent annealing of the photolyzed sample at . Lines of radicals are marked with asterisks (see text). The six parallel and perpendicular components are marked with (‖) and (⊥), respectively.
Fragment of the radical . The IUPAC numbering scheme (Ref. 21) is used.
Calculated spin populations (Hirshfeld scheme) for A, C, and D isomers of (PBE0 functional, basis).
Dimensions of atomic basis sets.
Hyperfine constants on for radical from theory and experiment.
Hyperfine parameters (mT) and spin populations for and atoms in radical from DFT calculations .
Calculated energies (kcal/mol) and hyperfine parameters (mT) for regioisomers. Energies are calculated by unrestricted (U-DFT) and restricted open-shell (RO-DFT) methods; magnetic parameters are from the unrestricted method. PBE0 functional and basis are used.
Hyperfine constants (mT) on for regioisomers.
Transition states for F atom shifts in and .
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