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

doi:10.1016/s0379-6779(97)80180-4

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 journal › Article › peer-review

1 Scopus citations

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 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 language	English (US)
Pages (from-to)	1131-1132
Number of pages	2
Journal	Synthetic Metals
Volume	85
Issue number	1-3
DOIs	https://doi.org/10.1016/s0379-6779(97)80180-4
State	Published - Mar 15 1997
Externally published	Yes

Keywords

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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10.1016/s0379-6779(97)80180-4

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title = "Theoretical modeling of the interaction of water with poly-p-phenylene vinylene",

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 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.",

keywords = "Ab initio quantum-chemical calculations, Density functional calculations, Poly(phenylene vinylene) and derivatives",

author = "\{Dos Santos\}, \{D. A.\} and V. Parente and R. Lazzaroni and Xing, \{K. Z.\} and Salaneck, \{W. R.\} and Br{\'e}das, \{J. L.\}",

note = "Funding Information: Acknowledgments This work was carried out with support from the European Commission ESPRIT program (project 0813 LEDFOS). V.P. is a FRIA grant holder; R.L. is chercheur qualitie du Fonds National de la Recherche Scientifique.",

year = "1997",

month = mar,

day = "15",

doi = "10.1016/s0379-6779(97)80180-4",

language = "English (US)",

volume = "85",

pages = "1131--1132",

journal = "Synthetic Metals",

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T1 - Theoretical modeling of the interaction of water with poly-p-phenylene vinylene

AU - Dos Santos, D. A.

AU - Parente, V.

AU - Lazzaroni, R.

AU - Xing, K. Z.

AU - Salaneck, W. R.

AU - Brédas, J. L.

N1 - Funding Information: Acknowledgments This work was carried out with support from the European Commission ESPRIT program (project 0813 LEDFOS). V.P. is a FRIA grant holder; R.L. is chercheur qualitie du Fonds National de la Recherche Scientifique.

PY - 1997/3/15

Y1 - 1997/3/15

N2 - 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.

AB - 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.

KW - Ab initio quantum-chemical calculations

KW - Density functional calculations

KW - Poly(phenylene vinylene) and derivatives

UR - https://www.scopus.com/pages/publications/0031071252

UR - https://www.scopus.com/pages/publications/0031071252#tab=citedBy

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DO - 10.1016/s0379-6779(97)80180-4

M3 - Article

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VL - 85

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EP - 1132

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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