Torsion potential in polydiacetylene: Accurate computations on oligomers extrapolated to the polymer limit

John S. Sears, Ronald R. Chance, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

The optoelectronic properties of polydiacetylenes can be strongly modulated by torsions along the polymer chains. These as well as other distortions of the nominally coplanar polydiacetylene backbones result in the major color changes observed for these materials in response to a variety of external, low-energy stimuli; such color changes form the basis for the many applications of polydiacetylenes as sensor materials. There has been little theoretical work related to backbone distortions in polydiacetylenes; actually, previous estimates of the torsional barriers in these systems differ by an order of magnitude. Understanding the impact that polymer torsions have upon the properties of polydiacetylenes necessitates accurate estimates of the torsion potentials. Here, by using computationally efficient, wave-function-based electronic structure methods on increasingly larger oligomers, we present reliable estimates of the torsional barriers in model diacetylene oligomers and provide an accurate extrapolation of these values to the polymer limit.

Original languageEnglish (US)
Pages (from-to)13313-13319
Number of pages7
JournalJournal of the American Chemical Society
Volume132
Issue number38
DOIs
StatePublished - Sep 29 2010

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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