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

被引：1
|
作者：
dosSantos, DA
Parente, V
Lazzaroni, R
Xing, KZ
Salaneck, WR
Bredas, JL
机构：
来源：
SYNTHETIC METALS | 1997年 / 85卷 / 1-3期
关键词：
ab initio quantum-chemical calculations; density functional calculations; poly(phenylene vinylene) and derivatives;
D O I：
10.1016/S0379-6779(97)80180-4
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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 pi 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.
引用
收藏
页码：1131 / 1132
页数：2
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