Skip to content

Research at St Andrews

Quinone-based switches for candidate building blocks of molecular junctions with QTAIM and the stress tensor

Research output: Contribution to journalArticle

DOI

Open Access permissions

Open

Author(s)

Tianlv Xu, Lingling Wang, Yang Ping, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins

School/Research organisations

Abstract

The current work investigates candidate building blocks based on molecular junctions from hydrogen transfer tautomerization in the benzoquinone-like core of an azophenine molecule with QTAIM and the recently introduced stress tensor trajectory analysis. We find that in particular the stress tensor trajectories are well suited to describe the mechanism of the switching process. The effects of an Fe-dopant atom coordinated to the quinone ring, as well as F and Cl substitution of different ring-hydrogens, are investigated and the new QTAIM and stress tensor analysis is used to draw conclusions on the effectiveness of such molecules as molecular switches in nano-sized electronic circuits. We find that the coordinated Fe-dopant greatly improves the switching properties, both in terms of the tautomerisation barrier that has to be crossed in the switching process and the expected conductance behavior, while the effects of hydrogen substitution are more subtle. The absence of the Fe-dopant atom led to impaired functioning of the switch ‘OFF’ mechanism as well coinciding with the formation of closed-shell H–––H bond critical points that indicated a strained or electron deficient environment.  Our analysis demonstrates promise for future use in design of molecular electronic devices.
Close

Details

Original languageEnglish
Article numbere25676
JournalInternational Journal of Quantum Chemistry
VolumeEarly View
Early online date6 Aug 2018
DOIs
Publication statusE-pub ahead of print - 6 Aug 2018

    Research areas

  • QTAIM, Quinone-based switches, Stress tensor, Stress tensor trajectory

Discover related content
Find related publications, people, projects and more using interactive charts.

View graph of relations

Related by author

  1. Halogen and hydrogen bonding in halogenabenzene/NH3 complexes compared using next-generation QTAIM

    Li, S., Xu, T., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 8 Aug 2019, In : Molecules. 24, 16, 12 p., 2875.

    Research output: Contribution to journalArticle

  2. Next generation QTAIM for the design of quinone-based switches

    Tian, T., Xu, T., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., May 2019, In : Chemical Physics Letters. 722, p. 110-118 9 p.

    Research output: Contribution to journalArticle

  3. The destabilization of hydrogen bonds in an external E-field for improved switch performance

    Xu, T., Momen, R., Azizi, A., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 13 Apr 2019, In : Journal of Computational Chemistry. Early View

    Research output: Contribution to journalArticle

  4. Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

    Li, J., Xu, T., Ping, Y., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 16 Mar 2018, In : Chemical Physics Letters. 696, p. 42-47 6 p.

    Research output: Contribution to journalArticle

Related by journal

  1. DFT Study of Polymorphism of the DNA Double Helix at the Level of Dinucleoside Monophosphates

    Poltev, V. I., Anisimov, V. M., Danilov, V. I., Van Mourik, T., Deriabina, A., Gonzalez, E., Padua, M., Garcia, D., Rivas, F. & Polteva, N., 5 Nov 2010, In : International Journal of Quantum Chemistry. 110, 13, p. 2548-2559 12 p.

    Research output: Contribution to journalArticle

  2. An Implementation of RI-SCF on Parallel Computers

    Fruchtl, H. A., Kendall, R. A., Harrison, R. J. & Dyall, K. G., 15 Jul 1997, In : International Journal of Quantum Chemistry. 64, 1, p. 63-69 7 p.

    Research output: Contribution to journalArticle

  3. Removal of dependencies from nearly complete basis sets. Calculations on the helium dimer

    Van Mourik, T., Vos, R. J., van Lenthe, J. H. & van Duijneveldt, F. B., 15 Jun 1997, In : International Journal of Quantum Chemistry. 63, p. 805=815 11 p.

    Research output: Contribution to journalArticle

ID: 253159912

Top