Title of article
Theoretical modeling of the interaction of water with poly-p-phenylene vinylene
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 ,
Issue Information
دوماهنامه با شماره پیاپی سال 1997
Pages
2
From page
1131
To page
1132
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
Journal title
Synthetic Metals
Serial Year
1997
Journal title
Synthetic Metals
Record number
2070877
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