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On the Inter-Ring Torsion Potential of 2,2′-Bithiophene: A Review of Open Problems and Current Proposals

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Quantum Systems in Physics, Chemistry, and Biology

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 30))

Abstract

In this review, we describe the results of the most important theoretical studies of rotation around the bond connecting two thiophene rings in 2,2ʹ-bithiophene. The review first summarizes the earlier studies (since late 1960s), in which the most energetically favourable conformations of the molecule have been characterized for the first time. It then examines the one-dimensional potentials of internal rotation calculated using semiempirical, Hartree-Fock (HF), post-Hartree-Fock methods, and Kohn-Sham density functional theory (throughout the 1990s to the present), as well the torsion potential functions V(θ). Three directions in recent studies are highlighted: (i) the development and testing of force fields supplemented with new parameters of torsion interactions in thiophene-containing materials, (ii) the application of new hybrid, exchange-correlation and long-range corrected functionals for describing the inter-ring rotation and through-space (non-valent) intramolecular interactions which stabilize either cis (syn)- or trans (anti)-rotamer, and (iii) the torsion-dependent properties of bithiophene-containing systems. A concluding part gives a brief outlook on further studies in the field and offers a road map for novel research directions that are required to realize new breakthroughs in thiophene-based device performance in the future.

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Acknowledgements

The author is very grateful to Prof. Dr. Jens-Uwe Sommer and PD Dr. Marina Grenzer (Institute Theory of Polymers, Leibniz Institute of Polymer Research Dresden) for many useful discussions. The funding by ESF Young Investigators Group “CoSiMa – Computer Simulations for Materials Design” at DCMS, Technische Universität Dresden (http://dcms.tu-dresden.de/de/), Project “Boosting functional design of ambipolar organic semiconductors for advanced flexible electronics” is highly appreciated.

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Authors and Affiliations

  1. Institute Theory of Polymers, Leibniz Institute of Polymer Research Dresden, Hohe Str. 6, 01069, Dresden, Germany

    Olga A. Guskova

  2. Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, 01062, Dresden, Germany

    Olga A. Guskova

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  1. Olga A. Guskova
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Correspondence to Olga A. Guskova .

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Editors and Affiliations

  1. Chemistry and Pharmacy, University of Sofia, Sofia, Bulgaria

    Alia Tadjer

  2. Inst for Nuclear Res & Nuclear Ener, Sofia, Bulgaria

    Rossen Pavlov

  3. Laboratoire de Chimie Physique, CNRS & UPMC Laboratoire de Chimie Physique, Paris, France

    Jean Maruani

  4. Department of Quantum Chemistry, Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  5. CSIC, Madrid, Spain

    Gerardo Delgado-Barrio

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Guskova, O.A. (2017). On the Inter-Ring Torsion Potential of 2,2′-Bithiophene: A Review of Open Problems and Current Proposals. In: Tadjer, A., Pavlov, R., Maruani, J., Brändas, E., Delgado-Barrio, G. (eds) Quantum Systems in Physics, Chemistry, and Biology. Progress in Theoretical Chemistry and Physics, vol 30. Springer, Cham. https://doi.org/10.1007/978-3-319-50255-7_13

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