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Theoretical investigation of the role of p-p interactions for the stability of phenylene ethynylene aggregates
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
2001 (English)In: Chemical Physics, ISSN 0301-0104, Vol. 270, no 2, 245-251 p.Article in journal (Refereed) Published
Abstract [en]

A theoretical investigation of phenylene ethynylene macrocycles and oligomers aggregation was carried out. Two types of stacked supramolecular organization were investigated at the MP2 level: the intermolecular aggregation of macrocycles and the intramolecular conformational ordering of long oligomers. For the neutral monomer and ortho- and meta-macrocycles bound states of p-p stacked pairs were found, having binding energies of ~-0.061, -0.378 and -0.81 eV, respectively. The relative stability between ortho- and meta-phenylene ethynylene chains and helices as function of the oligomer length n, in gas phase was also studied. The results show that p-p interactions stabilize the helical structures for long oligomers. © 2001 Elsevier Science B.V. All rights reserved.

Place, publisher, year, edition, pages
2001. Vol. 270, no 2, 245-251 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-47301DOI: 10.1016/S0301-0104(01)00387-1OAI: diva2:268197
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2011-01-13

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Stafström, Sven
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