Publication
Title
Quantum chemical study of self-doping PPV oligomers : spin distribution of the radical forms
Author
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.
Language
English
Source (journal)
Theoretical chemistry accounts: theory, computation, and modeling
Publication
2012
Volume/pages
131:6(2012), 7 p.
ISI
000305517600002
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.08.2012
Last edited 08.07.2017
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