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- Title
Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms.
- Authors
Geldof, D.; Krishtal, A.; Blockhuys, F.; Alsenoy, C.
- Abstract
A quantum chemical study was performed on ten different self-doping PPV oligomers. The geometry and the different weak intramolecular interactions were studied. The atomic spin populations were calculated using the FOHI method and related to the calculated EPR parameters. The effects of the removal of methoxy groups, the introduction of nitrogen atoms, and the relocation of the self-doping sidechain on the geometry, the spin distribution, and the EPR parameters have been described.
- Subjects
QUANTUM chemistry; OLIGOMERS; POLYPHENYLENE vinylene; RADICALS (Chemistry); ELECTRON spin; METHOXY group; NITROGEN; ELECTRON paramagnetic resonance spectroscopy
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, Vol 131, Issue 6, p1
- ISSN
1432-881X
- Publication type
Academic Journal
- DOI
10.1007/s00214-012-1243-6