Chiral Single-Molecule Potentiometers Based on Stapled ortho- Oligo(phenylene)ethynylenes

Ana M. Ortuño, Pablo Reiné, Luis Álvarez de Cienfuegos, Irene R. Márquez, Wynand Dednam, Enrico B. Lombardi, Juan J. Palacios, Edmund Leary, Giovanna Longhi, Vladimiro Mujica, Alba Millán, M. Teresa González, Linda A. Zotti, Delia Miguel, Juan M. Cuerva

Research output: Contribution to journalArticlepeer-review

Abstract

We report on the chemical design of chiral molecular junctions with stress-dependent conductance, whose helicity is maintained during the stretching of a single molecule junction due to the stapling of both ends of the inner helix. In the reported compounds, different conductive pathways are observed, with clearly different conductance values and plateau-length distributions, attributed to different conformations of the helical structures. The large chiro-optical responses and the potential use of these molecules as unimolecular spin filters have been theoretically proved using state-of-the-art Density Functional Theory (DFT) calculations, including a fully ab-initio estimation of the CISS-originating spin polarization which is done, for the first time, for a realistic molecular system.

Original languageEnglish (US)
Article numbere202218640
JournalAngewandte Chemie - International Edition
Volume62
Issue number16
DOIs
StatePublished - Apr 11 2023

Keywords

  • Chiroptical Properties
  • Helical Potentiometer
  • Scanning Tunneling Microscope
  • Spin Filtering
  • Transport Calculations

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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