Title
Quantum chemical study of self-doping PPV oligomers : spin distribution of the radical forms Quantum chemical study of self-doping PPV oligomers : spin distribution of the radical forms
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Subject
Chemistry
Source (journal)
Theoretical chemistry accounts: theory, computation, and modeling
Volume/pages
131(2012) :6 , 7 p.
ISSN
1432-881X
ISI
000305517600002
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/7bb158/e172554.pdf
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