Abstract
In an attempt to design molecular electromechanical actuators with large deformation response, we present here three helicene–like compounds, which offer signifi cant strain above 5 % due to two–electron charge transfer (CT). The shrinking induced by CT is a quantum mechanical orbital effect. A good π–π overlap across the helical pitch is critical for this type of actuation. The relevant overlap refers to frontier orbitals that are involved in the CT, and it has some features common with π–π stacking pancake bonds; however, these molecules do not represent all aspects of typical pancake bonding. This overlap is accompanied by a change in the bond length alternation pattern indicating signifi cant change in π–conjugation. Additionally, two further helicene–like molecules included in this study also indicate large electromechanical actuation, but a simple orbital interpretation is not available in those cases.
Published as part of the special collection of articles “Festschrift in honour of P. R. Surjan”.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2016 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Beaujean, P., Kertesz, M. (2016). Helical molecular redox actuators with pancake bonds?. In: Szabados, Á., Kállay, M., Szalay, P. (eds) Péter R. Surján. Highlights in Theoretical Chemistry, vol 12. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-49825-5_8
Download citation
DOI: https://doi.org/10.1007/978-3-662-49825-5_8
Received:
Accepted:
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-662-49824-8
Online ISBN: 978-3-662-49825-5
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)