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

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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10.1016/0379-6779(94)02598-S

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@article{86420b53601c48dd9e870a339a25b222,

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

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.",

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

note = "Funding Information: This work is partly supported by the European Commission through the ESPRIT Basic Action Research TOPFIT Project 7282, the Belgian Prime Minister Office of Science Policy “Programme d{\textquoteright}lmpulsion en Technologie de I{\textquoteright}lnformation” and “Pole d{\textquoteright}Attraction lnteruniversitaire en Chimie Supramoieculaire et Catalyse”, FNRS/FRFC. and an IBM Academic Joint Study. We acknowledge stimulating discussions with D. Bloor, J. Feast, J. Rabc, R.J. Visser, E.E. Havinga, A. Tol, and D. de Leeuw.",

year = "1995",

month = mar,

day = "1",

doi = "10.1016/0379-6779(94)02598-S",

language = "English (US)",

volume = "69",

pages = "637--640",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Geometric and electronic structure of polydicyanomethylene-cyclopenta-dicyclopentadiene, a conjugated polymer possessing a very small intrinsic bandgap

AU - Toussaint, J. M.

AU - Brédas, J. L.

N1 - Funding Information: This work is partly supported by the European Commission through the ESPRIT Basic Action Research TOPFIT Project 7282, the Belgian Prime Minister Office of Science Policy “Programme d’lmpulsion en Technologie de I’lnformation” and “Pole d’Attraction lnteruniversitaire en Chimie Supramoieculaire et Catalyse”, FNRS/FRFC. and an IBM Academic Joint Study. We acknowledge stimulating discussions with D. Bloor, J. Feast, J. Rabc, R.J. Visser, E.E. Havinga, A. Tol, and D. de Leeuw.

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.

UR - https://www.scopus.com/pages/publications/0029275974

UR - https://www.scopus.com/inward/citedby.url?scp=0029275974&partnerID=8YFLogxK

U2 - 10.1016/0379-6779(94)02598-S

DO - 10.1016/0379-6779(94)02598-S

M3 - Article

AN - SCOPUS:0029275974

SN - 0379-6779

VL - 69

SP - 637

EP - 640

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

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

Abstract

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