Spin densities in some odd alternant radicals including linear polyene radicals
- 1 January 1966
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 10 (3), 261-271
- https://doi.org/10.1080/00268976600100351
Abstract
An approximate unrestricted Hartree-Fock method is used to calculate spin densities in the odd alternant radicals cyclohexadienyl, benzyl, perinaphthenyl and triphenylmethyl and the linear polyene radicals from allyl to C19H21. The results agree quite well with the exact calculations and with empirical estimates as well as with experimental data on hyperfine splitting constants and E.S.R. second moments.Keywords
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