Author/Authors :
dos Santos، نويسنده , , D.A. and Parente، نويسنده , , V. and Lazzaroni، نويسنده , , R. and Xing، نويسنده , , K.Z. and Salaneck، نويسنده , , W.R. and Brédas، نويسنده , , J.L.، نويسنده ,
Abstract :
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 Waals 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.
Keywords :
Density functional calculations , Ab initio quantum-chemical calculations , poly(phenylene vinylene) and derivatives
