@article{d40286718bdc43d0b8c77ca6577f32fe,
title = "Chiral Single-Molecule Potentiometers Based on Stapled ortho- Oligo(phenylene)ethynylenes",
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.",
keywords = "Chiroptical Properties, Helical Potentiometer, Scanning Tunneling Microscope, Spin Filtering, Transport Calculations",
author = "Ortu{\~n}o, {Ana M.} and Pablo Rein{\'e} and {{\'A}lvarez de Cienfuegos}, Luis and M{\'a}rquez, {Irene R.} and Wynand Dednam and Lombardi, {Enrico B.} and Palacios, {Juan J.} and Edmund Leary and Giovanna Longhi and Vladimiro Mujica and Alba Mill{\'a}n and Gonz{\'a}lez, {M. Teresa} and Zotti, {Linda A.} and Delia Miguel and Cuerva, {Juan M.}",
note = "Funding Information: We thank the Spanish MICIN for the “Mar{\'i}a de Maeztu” Programme for Units of Excellence in R&D (grant No. CEX2018-000805-M). Financial support from MCIN/AEI/10.13039/501100011033 is acknowledged by L.A.Z. (grant PID2021-125604NB-I00), E. L. (PID2021-127964NB-C21), D. M. and J. M. C. (PID2020-113059GB-C21), A. M. (PID2021-127964NB-C22) and A. O. G. for her FPU contract (FPU16/02597). We also thank the Universidad Aut{\'o}noma de Madrid and the Comunidad de Madrid (grants No. SI3/PJI/2021-00191, S2018/NMT-4321 through the Nanomag COST-CM Program and E.L. for Atracci{\'o}n de Talento grant 2019-T1/IND-16384). J. J. P. acknowledges financial support from Spanish MICINN (PID2019- 109539GB-C43) and the Generalitat Valenciana through Programa Prometeo/2021/01. This research was also funded by FEDER/Junta de Andaluc{\'i}a-Consejer{\'i}a de Econom{\'i}a y Conocimiento/P20 00162 and the Visiting Scholar Program in the University of Granada. IMDEA Nanociencia acknowleges support from the ′Severo Ochoa′ Programme for Center of Excelence in R&D (CEX2020-001039-S). G.L. acknowledges financial support from Italian MIUR through the PRIN program, grant 2017 A4XRCA. VM acknowledges the support of the W.M Keck Foundation through the grant “Chirality, spin coherence and entanglement in quantum biology. The authors thankfully acknowledge the computer resources, technical expertise and assistance provided by the Centro de Computaci{\'o}n of Universidad Aut{\'o}noma de Madrid and the high performance computing (HPC) facility at Unisa. Funding for open access charge: Universidad de Granada / CBUA. Funding Information: We thank the Spanish MICIN for the “Mar{\'i}a de Maeztu” Programme for Units of Excellence in R&D (grant No. CEX2018‐000805‐M). Financial support from MCIN/AEI/10.13039/501100011033 is acknowledged by L.A.Z. (grant PID2021‐125604NB‐I00), E. L. (PID2021‐127964NB‐C21), D. M. and J. M. C. (PID2020‐113059GB‐C21), A. M. (PID2021‐127964NB‐C22) and A. O. G. for her FPU contract (FPU16/02597). We also thank the Universidad Aut{\'o}noma de Madrid and the Comunidad de Madrid (grants No. SI3/PJI/2021‐00191, S2018/NMT‐4321 through the Nanomag COST‐CM Program and E.L. for Atracci{\'o}n de Talento grant 2019‐T1/IND‐16384). J. J. P. acknowledges financial support from Spanish MICINN (PID2019‐ 109539GB‐C43) and the Generalitat Valenciana through Programa Prometeo/2021/01. This research was also funded by FEDER/Junta de Andaluc{\'i}a‐Consejer{\'i}a de Econom{\'i}a y Conocimiento/P20 00162 and the Visiting Scholar Program in the University of Granada. IMDEA Nanociencia acknowleges support from the ′Severo Ochoa′ Programme for Center of Excelence in R&D (CEX2020‐001039‐S). G.L. acknowledges financial support from Italian MIUR through the PRIN program, grant 2017 A4XRCA. VM acknowledges the support of the W.M Keck Foundation through the grant “Chirality, spin coherence and entanglement in quantum biology. The authors thankfully acknowledge the computer resources, technical expertise and assistance provided by the Centro de Computaci{\'o}n of Universidad Aut{\'o}noma de Madrid and the high performance computing (HPC) facility at Unisa. Funding for open access charge: Universidad de Granada / CBUA. Publisher Copyright: {\textcopyright} 2023 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH.",
year = "2023",
month = apr,
day = "11",
doi = "10.1002/anie.202218640",
language = "English (US)",
volume = "62",
journal = "Angewandte Chemie - International Edition",
issn = "1433-7851",
publisher = "John Wiley and Sons Ltd",
number = "16",
}