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

D. Geldof, Alisa Krishtal, F. Blockhuys

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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.

Original languageEnglish (US)
Pages (from-to)1-7
Number of pages7
JournalTheoretical Chemistry Accounts
Volume131
Issue number6
DOIs
StatePublished - Jun 14 2012
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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