Theoretical modeling of the interaction of water with poly-p-phenylene vinylene

D. A. Dos Santos, V. Parente, R. Lazzaroni, K. Z. Xing, W. R. Salaneck, J. L. Brédas

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The interaction of water with poly-p-phenylene vinylene is investigated theoretically by means of quantum-chemical calculations on molecular model systems. Water is found to form van der Wāals complexes characterized by hydrogen-like bonds with the protons and/or the π system of the PPV chain. The formation of such complexes can lead to significant conformational changes which, in turn, affect the electronic properties of the conjugated polymer.

Original languageEnglish (US)
Pages (from-to)1131-1132
Number of pages2
JournalSynthetic Metals
Issue number1-3
StatePublished - Mar 15 1997
Externally publishedYes


  • Ab initio quantum-chemical calculations
  • Density functional calculations
  • Poly(phenylene vinylene) and derivatives

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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