ISSN:
1432-2234
Keywords:
INDO method with a contribution from the solvent
;
Benzosemiquinones, spin densities and geometries of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract An INDO method extended to include a contribution from the solvent by means of an effective solvent field (ESF) is applied to the three isomeric benzosemiquinones and some of their alkyl derivatives. The calculations lead to a satisfactory description of the hyperfine coupling constants, in contrast to traditional calculations. The results imply that the spin distribution in p- and o-semiquinones is largely determined by the influence of the solvent; in particular, the influence is able to invert the order of the spin densities at the 3 and 4 positions in 1,2-benzosemiquinone.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00549261
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