ISSN:
1432-2234
Schlagwort(e):
Spin density
;
Aza and nitroaromatic radical anions
;
Proton and nitrogen hyperfine splittings
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract The spin density distributions in some aza and nitroaromatic radical anions have been calculated using Löwdin's orthogonalized basis set of atomic orbitals in the Unrestricted Hartree-Fock method of Amos and Snyder. The present calculations lead to a satisfactory account of proton splittings in these radicals. Least squares analyses correlating the observed 14N splittings and the spin density results over completely localized nonorthogonal basis have been separately carried out for aza and nitroaromatic radical anions and the sigma-pi parameters thus obtained are discussed and compared with earlier estimates for these quantities. Unlike the earlier results, the present estimate of Q NN N for aza and nitroaromatic radicals are not very much different from each other.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00526867
Permalink
