Electronic structure of polydithieno[3,4-b;3',4'-d]thiophene, a small bandgap conjugated polymer

C. Quattrocchi; R. Lazzaroni; J. L. Brédas; R. Zamboni; C. Taliani

doi:10.1016/0379-6779(93)90756-M

Electronic structure of polydithieno[3,4-b;3',4'-d]thiophene, a small bandgap conjugated polymer

C. Quattrocchi^*, R. Lazzaroni, J. L. Brédas, R. Zamboni, C. Taliani

^*Corresponding author for this work

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

2 Scopus citations

Abstract

We use a quantum chemical approach to investigate the chemical and electronic structure of polydithieno[3,4-b;3',4'-d]thiophene (PDTT'), for which the monomer unit possesses four potential linking sites on α carbon positions. Semiempirical Austin Model 1 (AM1) calculations are performed on oligomer systems, considering different types of connection between the DTT' units, to determine the most favorable chain conformation and the relative stabilities of the oligomer segments. The electronic properties of the corresponding polymers are calculated with the Valence Effective Hamiltonian (VEH) method and compared to the results of optical spectroscopy.

Original language	English (US)
Pages (from-to)	4399-4404
Number of pages	6
Journal	Synthetic Metals
Volume	57
Issue number	2-3
DOIs	https://doi.org/10.1016/0379-6779(93)90756-M
State	Published - Apr 19 1993
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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title = "Electronic structure of polydithieno[3,4-b;3',4'-d]thiophene, a small bandgap conjugated polymer",

abstract = "We use a quantum chemical approach to investigate the chemical and electronic structure of polydithieno[3,4-b;3',4'-d]thiophene (PDTT'), for which the monomer unit possesses four potential linking sites on α carbon positions. Semiempirical Austin Model 1 (AM1) calculations are performed on oligomer systems, considering different types of connection between the DTT' units, to determine the most favorable chain conformation and the relative stabilities of the oligomer segments. The electronic properties of the corresponding polymers are calculated with the Valence Effective Hamiltonian (VEH) method and compared to the results of optical spectroscopy.",

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AU - Quattrocchi, C.

AU - Lazzaroni, R.

AU - Brédas, J. L.

AU - Zamboni, R.

AU - Taliani, C.

PY - 1993/4/19

Y1 - 1993/4/19

N2 - We use a quantum chemical approach to investigate the chemical and electronic structure of polydithieno[3,4-b;3',4'-d]thiophene (PDTT'), for which the monomer unit possesses four potential linking sites on α carbon positions. Semiempirical Austin Model 1 (AM1) calculations are performed on oligomer systems, considering different types of connection between the DTT' units, to determine the most favorable chain conformation and the relative stabilities of the oligomer segments. The electronic properties of the corresponding polymers are calculated with the Valence Effective Hamiltonian (VEH) method and compared to the results of optical spectroscopy.

AB - We use a quantum chemical approach to investigate the chemical and electronic structure of polydithieno[3,4-b;3',4'-d]thiophene (PDTT'), for which the monomer unit possesses four potential linking sites on α carbon positions. Semiempirical Austin Model 1 (AM1) calculations are performed on oligomer systems, considering different types of connection between the DTT' units, to determine the most favorable chain conformation and the relative stabilities of the oligomer segments. The electronic properties of the corresponding polymers are calculated with the Valence Effective Hamiltonian (VEH) method and compared to the results of optical spectroscopy.

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ER -

Electronic structure of polydithieno[3,4-b;3',4'-d]thiophene, a small bandgap conjugated polymer

Abstract

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