Theoretical investigation of the conformational behavior of 2,2′-bithiophene

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

doi:10.1016/0009-2614(93)80088-7

Theoretical investigation of the conformational behavior of 2,2′-bithiophene

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

^*Corresponding author for this work

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

64 Scopus citations

Abstract

Quantum-chemical calculations are used to investigate the conformational structure of 2,2′-bithiopehen taken as a model for polythiophene. The geometries of the optimal syn and anti conformations are fully optimized at the ab initio level using a double-zeta polarized (DZP) basis set. The energetics of the torsion around the inter-ring single bond are determined, within the rigid-rotor approximation, on the basis of these optimized geometries. The effects of electron correlation are analyzed with M∅ller-Plesset perturbation theory (MP2).

Original language	English (US)
Pages (from-to)	120-124
Number of pages	5
Journal	Chemical Physics Letters
Volume	208
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(93)80088-7
State	Published - Jun 4 1993
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "Quantum-chemical calculations are used to investigate the conformational structure of 2,2′-bithiopehen taken as a model for polythiophene. The geometries of the optimal syn and anti conformations are fully optimized at the ab initio level using a double-zeta polarized (DZP) basis set. The energetics of the torsion around the inter-ring single bond are determined, within the rigid-rotor approximation, on the basis of these optimized geometries. The effects of electron correlation are analyzed with M∅ller-Plesset perturbation theory (MP2).",

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AU - Lazzaroni, R.

AU - Brédas, J. L.

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Y1 - 1993/6/4

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AB - Quantum-chemical calculations are used to investigate the conformational structure of 2,2′-bithiopehen taken as a model for polythiophene. The geometries of the optimal syn and anti conformations are fully optimized at the ab initio level using a double-zeta polarized (DZP) basis set. The energetics of the torsion around the inter-ring single bond are determined, within the rigid-rotor approximation, on the basis of these optimized geometries. The effects of electron correlation are analyzed with M∅ller-Plesset perturbation theory (MP2).

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ER -

Theoretical investigation of the conformational behavior of 2,2′-bithiophene

Abstract

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