Spin-density distribution in radicals of some acetylene derivatives
β Scribed by T. S. Zhuravleva; I. A. Misurkin
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1965
- Tongue
- English
- Weight
- 213 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0022-4766
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π SIMILAR VOLUMES
A one-parameter relation between isotropic fluorine splitting and %electron spin density on attached carbon is shown to be adequate to explain the fluorine splittings in various fluorinated radical anions.
## Abstract A theoretical study of Οβelectron spin density distributions has been made for a series of fluoroβsubstituted hydrocarbon radical cations using unrestricted HartreeβFock theory. Although some of the predicted proton splittings are not in very good agreement with experiment, the overall
## Spin density distributions in ethyl, isopropyl and t-butyl radicals have been obtained by employing the unrestricted Hartree-Fock procedures and using hyperconjugative and hyperconjugative-inductive models for the methyl group. The results are in quite good agreement with experiment.
The isotropic and anisotropic ESR spectra of dialkyl oxalate radical anions, including derivatives which were labelled with "C or "0 in the carbonyl and \*H or "C in the alkyl groups, were measured. The spin density distribution as determined from the experimental nuclear hyperfine coupling constant