Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives

M. Fahlman; J. L. Brédas

doi:10.1016/0379-6779(95)03564-8

Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives

M. Fahlman
, J. L. Brédas

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

We report the results of a theoretical study on torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its dimethoxy and dimethyl ring-substituted derivatives. Geometries, inter-ring torsion potentials, and potentials associated with torsion of the ring substituents are calculated using the semiempirical quantum-chemical Austin model 1 method. The evolution of the bandgap, ionization potential, and electron affinity is evaluated using the pseudopotential valence effective Hamiltonian method.

Original language	English (US)
Pages (from-to)	39-46
Number of pages	8
Journal	Synthetic Metals
Volume	78
Issue number	1
DOIs	https://doi.org/10.1016/0379-6779(95)03564-8
State	Published - Mar 15 1996
Externally published	Yes

Keywords

Cyano substitution
Electronic properties
Poly (p-phenylene vinylene)
Structures
Torsion

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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10.1016/0379-6779(95)03564-8

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@article{4b8b5b746cc249e49e8e76a21c89bd2a,

title = "Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives",

abstract = "We report the results of a theoretical study on torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its dimethoxy and dimethyl ring-substituted derivatives. Geometries, inter-ring torsion potentials, and potentials associated with torsion of the ring substituents are calculated using the semiempirical quantum-chemical Austin model 1 method. The evolution of the bandgap, ionization potential, and electron affinity is evaluated using the pseudopotential valence effective Hamiltonian method.",

keywords = "Cyano substitution, Electronic properties, Poly (p-phenylene vinylene), Structures, Torsion",

author = "M. Fahlman and Br{\'e}das, \{J. L.\}",

note = "Funding Information: This work is supported by the Commission of the European Union, within the SCIENCE Program (Project 0661 POLY-SURF), the ESPRIT Program (Project 8013 LEDFOS) , and the ESPRIT Network of ExcellenceNEOME. The conjugated polymer work in Mons is also supported by the Prime Minister Office of Science Policy (SSTC) {\textquoteleft}P61e d{\textquoteright}Attraction Interuniversitaire en Chimie SupramolCculaire et Catalyse{\textquoteright} and {\textquoteleft}Programme d{\textquoteright}Impulsion en Technologie de l{\textquoteright}Information (Contract SC/IT/22){\textquoteleft}, by the Belgian National Fund for Scientific Research FNRSIFRFC, and an IBM Academic Joint Study award. The authors are grateful to Professors A.B.",

year = "1996",

month = mar,

day = "15",

doi = "10.1016/0379-6779(95)03564-8",

language = "English (US)",

volume = "78",

pages = "39--46",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier B.V.",

number = "1",

}

TY - JOUR

T1 - Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives

AU - Fahlman, M.

AU - Brédas, J. L.

N1 - Funding Information: This work is supported by the Commission of the European Union, within the SCIENCE Program (Project 0661 POLY-SURF), the ESPRIT Program (Project 8013 LEDFOS) , and the ESPRIT Network of ExcellenceNEOME. The conjugated polymer work in Mons is also supported by the Prime Minister Office of Science Policy (SSTC) ‘P61e d’Attraction Interuniversitaire en Chimie SupramolCculaire et Catalyse’ and ‘Programme d’Impulsion en Technologie de l’Information (Contract SC/IT/22)‘, by the Belgian National Fund for Scientific Research FNRSIFRFC, and an IBM Academic Joint Study award. The authors are grateful to Professors A.B.

PY - 1996/3/15

Y1 - 1996/3/15

N2 - We report the results of a theoretical study on torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its dimethoxy and dimethyl ring-substituted derivatives. Geometries, inter-ring torsion potentials, and potentials associated with torsion of the ring substituents are calculated using the semiempirical quantum-chemical Austin model 1 method. The evolution of the bandgap, ionization potential, and electron affinity is evaluated using the pseudopotential valence effective Hamiltonian method.

AB - We report the results of a theoretical study on torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its dimethoxy and dimethyl ring-substituted derivatives. Geometries, inter-ring torsion potentials, and potentials associated with torsion of the ring substituents are calculated using the semiempirical quantum-chemical Austin model 1 method. The evolution of the bandgap, ionization potential, and electron affinity is evaluated using the pseudopotential valence effective Hamiltonian method.

KW - Cyano substitution

KW - Electronic properties

KW - Poly (p-phenylene vinylene)

KW - Structures

KW - Torsion

UR - https://www.scopus.com/pages/publications/0030103760

UR - https://www.scopus.com/pages/publications/0030103760#tab=citedBy

U2 - 10.1016/0379-6779(95)03564-8

DO - 10.1016/0379-6779(95)03564-8

M3 - Article

AN - SCOPUS:0030103760

SN - 0379-6779

VL - 78

SP - 39

EP - 46

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1

ER -

Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives

Abstract

Keywords

ASJC Scopus subject areas

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