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High resolution EPR spectroscopy of and in solid argon: Reassignment of regioisomers
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10.1063/1.2768350
/content/aip/journal/jcp/127/8/10.1063/1.2768350
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/8/10.1063/1.2768350

Figures

Image of FIG. 1.
FIG. 1.

The five different carbon atom groups (A, B, C, D, and E) on the ellipsoid .

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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).

Image of FIG. 4.
FIG. 4.

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 .

Image of FIG. 5.
FIG. 5.

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.

Image of FIG. 6.
FIG. 6.

Fragment of the radical . The IUPAC numbering scheme (Ref. 21) is used.

Image of FIG. 7.
FIG. 7.

Calculated spin populations (Hirshfeld scheme) for A, C, and D isomers of (PBE0 functional, basis).

Tables

Generic image for table
Table I.

Dimensions of atomic basis sets.

Generic image for table
Table II.

Hyperfine constants on for radical from theory and experiment.

Generic image for table
Table III.

Hyperfine parameters (mT) and spin populations for and atoms in radical from DFT calculations .

Generic image for table
Table IV.

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.

Generic image for table
Table V.

Hyperfine constants (mT) on for regioisomers.

Generic image for table
Table VI.

Transition states for F atom shifts in and .

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/content/aip/journal/jcp/127/8/10.1063/1.2768350
2007-08-22
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High resolution EPR spectroscopy of C60F and C70F in solid argon: Reassignment of C70F regioisomers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/8/10.1063/1.2768350
10.1063/1.2768350
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