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

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

doi:10.1007/s00214-012-1243-6

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

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

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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 language	English (US)
Article number	1243
Pages (from-to)	1-7
Number of pages	7
Journal	Theoretical Chemistry Accounts
Volume	131
Issue number	6
DOIs	https://doi.org/10.1007/s00214-012-1243-6
State	Published - Jun 2012
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

Keywords

EPR parameters
FOHI partitioning method
Self-doping PPV oligomers
Spin density

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10.1007/s00214-012-1243-6

Cite this

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title = "Quantum chemical study of self-doping PPV oligomers: Spin distribution of the radical forms",

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.",

keywords = "EPR parameters, FOHI partitioning method, Self-doping PPV oligomers, Spin density",

author = "D. Geldof and A. Krishtal and F. Blockhuys and {van Alsenoy}, C.",

note = "Funding Information: This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. Financial support by the University of Antwerp under Grant GOA-2404 is gratefully acknowledged. AK is greatful to the Research Foundation—Flanders (FWO) for a postdoctoral position and financial support.",

year = "2012",

month = jun,

doi = "10.1007/s00214-012-1243-6",

language = "English (US)",

volume = "131",

pages = "1--7",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer New York",

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T2 - Spin distribution of the radical forms

AU - Geldof, D.

AU - Krishtal, A.

AU - Blockhuys, F.

AU - van Alsenoy, C.

N1 - Funding Information: This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. Financial support by the University of Antwerp under Grant GOA-2404 is gratefully acknowledged. AK is greatful to the Research Foundation—Flanders (FWO) for a postdoctoral position and financial support.

PY - 2012/6

Y1 - 2012/6

N2 - 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.

AB - 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.

KW - EPR parameters

KW - FOHI partitioning method

KW - Self-doping PPV oligomers

KW - Spin density

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JF - Theoretical Chemistry Accounts

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ER -

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

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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