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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2698

Title: Molecular packing of oligomer chains of poly(p-phenylene vinylene)
Authors: CLAES, Luc
FRANCOIS, Jean-Pierre
DELEUZE, Michael
Issue Date: 2001
Citation: CHEMICAL PHYSICS LETTERS, 339(3-4). p. 216-222
Abstract: The intermolecular forces pertaining to the nucleation mechanism and the solid-state architecture of an eight-ring model oligomer of poly(p-phenylene vinylene) (PPV) have been investigated using molecular mechanics (MM3). An aggregate of PPV has been fully optimized at the MM3 level in order to characterize its packing conformation and crystallographic parameters. The results of this study show that the oligomer chains adopt a packing arrangement of the herringbone-type. Overall, excellent agreement with reported experimental X-ray data on the single crystal structure of an oligomer form of PPV is obtained for both conformational and crystallographic parameters. (C) 2001 Elsevier Science B.V. All rights reserved.
Notes: Limburgs Univ Ctr, Inst Mat Sci, Dept SBG, B-3590 Diepenbeek, Belgium.Deleuze, MS, Limburgs Univ Ctr, Inst Mat Sci, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.
URI: http://hdl.handle.net/1942/2698
DOI: 10.1016/S0009-2614(01)00300-1
ISI #: 000168795300010
ISSN: 0009-2614
Category: A1
Type: Journal Contribution
Validation: ecoom, 2002
Appears in Collections: Research publications

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