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  • 1
    Electronic Resource
    Electronic Resource
    The mechanism of spin polarization in aromatic free radicals (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 207-209 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Spin polarization ; Density functional theory ; Hyperfine coupling constants
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract.  The spin-polarization mechanism in aromatic systems is analyzed with reference to the prototypical phenoxyl, cyclohexadienyl and benzyl radicals. In particular, a decomposition into “first-order” and “second-order” contributions is proposed, which helps to rationalize the different nature of the spin density for atoms in α or in β positions with respect to the radical center. The different weights of the two contributions are discussed on the basis of Hartree–Fock and density functional computations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000132
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