EPR spectra obtained from the pyrolysis products of FC(O)OOC(O)F isolated in solid Ar at (lower trace) and (upper trace). The position of and the hyperfine splitting of the perturbed isotropic doublet of are indicated. Signals due to the radical are marked by asterisks.
Simulated (lower trace) and experimental (upper trace) EPR spectra of the radical obtained from the pyrolysis products of FC(O)OOC(O)F isolated in solid Ar at . The position of the tensor components and the hyperfine splittings of are indicated. Signals formed by photolysis with visible light are marked by asterisks.
Choice of the principal axes made for the radical, with the axis perpendicular to the molecular plane.
Contour line diagram of the spin density (in atomic units) in the plane of the radical calculated at the level of theory (blue: maximal positive; red: maximal negative).
Effective principal values and hyperfine coupling constants (MHz) obtained from the EPR spectrum of the radical isolated in Ar matrices. [Parameters determined by simulating the experimental spectrum obtained at (Fig. 2). Numbers in parentheses are uncertainties in units of the last decimal digit estimated from the simulation. The signs of given in parentheses correspond to negative signs of and (see text).]
Experimental and calculated Fermi constant and dipolar coupling constants (MHz) in the principal axes of the radical.
Comparison of experimental shifts in the principal axes system obtained from the EPR spectrum of with values determined from the gas-phase MMW spectrum.
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