Local spin density theory of free radicals: Nitroxides
Abstract
Local spin density theory is applied to the nitroxides H2NO, (CH3)2NO, (CH3)2NOṡṡṡHOCH3. Spin density is localized on the NO group. In dimethylnitroxide the spin density is partitioned one to one between N and O. Substitution of the hydrogen atoms in dihydrogen nitroxide by methyl groups as well as addition of a hydrogen bridge result in an enhancement of the spin density on nitrogen. The hydrogen bridged compound models the spin density distribution in tanol (2,2,6,6-tetrametyl-4-piperidinol-1-oxyl) which has been investigated by polarized neutron diffraction.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- May 1984
- DOI:
- 10.1063/1.447259
- Bibcode:
- 1984JChPh..80.4286D
- Keywords:
-
- Electron Spin;
- Free Radicals;
- Methyl Compounds;
- Nitrogen Atoms;
- Oxygen Atoms;
- Spin Resonance;
- Atomic Structure;
- Chemical Bonds;
- Ground State;
- Atomic and Molecular Physics