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

Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms.

Geldof, D.; Krishtal, A.; Blockhuys, F.; Alsenoy, C.