Geometric and electronic structure of polydicyanomethylene-cyclopenta-dicyclopentadiene, a conjugated polymer possessing a very small intrinsic bandgap

J. M. Toussaint; J. L. Brédas

doi:10.1016/0379-6779(94)02598-S

Geometric and electronic structure of polydicyanomethylene-cyclopenta-dicyclopentadiene, a conjugated polymer possessing a very small intrinsic bandgap

J. M. Toussaint^*, J. L. Brédas

^*Corresponding author for this work

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

18 Scopus citations

Abstract

We present a detailed theoretical analysis of the geometric and electronic structure of polydicyanomethylene-cyclopentadicyclopentadiene, a polymer made by the succession of bicyclopentadiene units in which the two rings are linked by a dicyanomethylene moiety. It is shown that the small calculated bandgap, 0.16 eV, is mainly due to a strong stabilizing interaction occurring between the LUMO of the conjugated skeleton associated to the polymer and the LUMO of the electron-withdrawing group.

Original language	English (US)
Pages (from-to)	637-640
Number of pages	4
Journal	Synthetic Metals
Volume	69
Issue number	1-3
DOIs	https://doi.org/10.1016/0379-6779(94)02598-S
State	Published - Mar 1 1995
Externally published	Yes

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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abstract = "We present a detailed theoretical analysis of the geometric and electronic structure of polydicyanomethylene-cyclopentadicyclopentadiene, a polymer made by the succession of bicyclopentadiene units in which the two rings are linked by a dicyanomethylene moiety. It is shown that the small calculated bandgap, 0.16 eV, is mainly due to a strong stabilizing interaction occurring between the LUMO of the conjugated skeleton associated to the polymer and the LUMO of the electron-withdrawing group.",

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AU - Toussaint, J. M.

AU - Brédas, J. L.

PY - 1995/3/1

Y1 - 1995/3/1

N2 - We present a detailed theoretical analysis of the geometric and electronic structure of polydicyanomethylene-cyclopentadicyclopentadiene, a polymer made by the succession of bicyclopentadiene units in which the two rings are linked by a dicyanomethylene moiety. It is shown that the small calculated bandgap, 0.16 eV, is mainly due to a strong stabilizing interaction occurring between the LUMO of the conjugated skeleton associated to the polymer and the LUMO of the electron-withdrawing group.

AB - We present a detailed theoretical analysis of the geometric and electronic structure of polydicyanomethylene-cyclopentadicyclopentadiene, a polymer made by the succession of bicyclopentadiene units in which the two rings are linked by a dicyanomethylene moiety. It is shown that the small calculated bandgap, 0.16 eV, is mainly due to a strong stabilizing interaction occurring between the LUMO of the conjugated skeleton associated to the polymer and the LUMO of the electron-withdrawing group.

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ER -

Geometric and electronic structure of polydicyanomethylene-cyclopenta-dicyclopentadiene, a conjugated polymer possessing a very small intrinsic bandgap

Abstract

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