Controlling conformations of conjugated polymers and small molecules: The role of nonbonding interactions

Nicholas E. Jackson, Brett M. Savoie, Kevin L. Kohlstedt, Monica Olvera De La Cruz, George C. Schatz, Lin X. Chen, Mark A. Ratner

Research output: Contribution to journalArticle

251 Citations (Scopus)


The chemical variety present in the organic electronics literature has motivated us to investigate potential nonbonding interactions often incorporated into conformational "locking" schemes. We examine a variety of potential interactions, including oxygen-sulfur, nitrogen-sulfur, and fluorine-sulfur, using accurate quantum-chemical wave function methods and noncovalent interaction (NCI) analysis on a selection of high-performing conjugated polymers and small molecules found in the literature. In addition, we evaluate a set of nonbonding interactions occurring between various heterocyclic and pendant atoms taken from a group of representative π-conjugated molecules. Together with our survey and set of interactions, it is determined that while many nonbonding interactions possess weak binding capabilities, nontraditional hydrogen-bonding interactions, oxygen-hydrogen (CH···O) and nitrogen-hydrogen (CH··· N), are alone in inducing conformational control and enhanced planarity along a polymer or small molecule backbone at room temperature.

Original languageEnglish
Pages (from-to)10475-10483
Number of pages9
JournalJournal of the American Chemical Society
Issue number28
Publication statusPublished - Jul 17 2013

ASJC Scopus subject areas

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

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