Ana Ortuño, Pablo Reine, Luis Alvarez de Cienfuegos, Irene R Marquez, Wynand Dednam, Enrico B Lombardi, Juan J Palacios, Edmun Leary, Giovanna Longhi, Vladimiro Mujica, Alba Millan, Teresa Gonzalez, Linda A Zotti, Delia Miguel, Juan M Cuerva
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...
February 20, 2023: Angewandte Chemie