Spin-density distributions in meso-alkyl/aryl hybrid porphyrin cation radicals
β Scribed by Atamian, Michael; Wagner, Richard W.; Lindsey, Jonathan S.; Bocian, David F.
- Book ID
- 125981891
- Publisher
- American Chemical Society
- Year
- 1988
- Tongue
- English
- Weight
- 342 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0020-1669
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## 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 role of alkyl substitution on the electronic structure of cyclohexane radical cation was investigated with low-temperature matrix ESR and semiempirical MO calculations. It was found that the unpaired electron, which is originally delocalized throughout the cyclohexane ring, tends to be confined