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

^*Corresponding author for this work

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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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.

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

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

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

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SN - 0379-6779

VL - 78

SP - 39

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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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