163952 20251113160752.0 doi 10.1021/acsomega.5c08254 sideral 146118 ART-2025-146118 eng Alrehaili, Adel Amer Single-Molecule and π–π-Stacked Dimer Electron Transport in Carbazole and Folded Bicarbazole Derivatives in Molecular Junctions 2025 The present work provides insight into how the conformations of flexible molecules can impact their single-molecule conductance. Six thiol-substituted carbazole-based molecules are synthesized and characterized. In four, two carbazole groups are joined by a linking group (1,3-propane or meta-xylene) while the remaining two are model monocarbazoles. Using a combination of X-ray hotoelectron spectroscopy (XPS), single-molecule conductance measurements, and density functional theory (DFT) calculations, we demonstrate that upon transitioning from a self-assembled monolayer (SAM) to a single-molecule junction, the intermolecular interactions give way to intramolecular interactions. This resulted in the flexible bicarbazole molecular wire switching conductance mechanisms, which occurred primarily via the covalent conjugated aromatic part of the molecule in the SAM to one including conductance via noncovalent π−π interactions in the single-molecule junction. Access copy available to the general public Unrestricted info:eu-repo/grantAgreement/ES/DGA/E31-23R info:eu-repo/grantAgreement/ES/MDM/CEX2018-000805-M info:eu-repo/grantAgreement/ES/MICINN/PID2020-114880GB-I00 info:eu-repo/grantAgreement/ES/MICINN/PID2022-141433OB-I00 info:eu-repo/grantAgreement/ES/MICIU/CEX2023-001286-S info:eu-repo/semantics/openAccess by https://creativecommons.org/licenses/by/4.0/deed.es info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Davidson, Ross J. Hurtado-Gallego, Juan Alajmi, Asma Alwhaibi, Noorah Batsanov, Andrei S. Martin, Santiago Universidad de Zaragoza (orcid)0000-0001-9193-3874 Cea, Pilar Universidad de Zaragoza (orcid)0000-0002-4729-9578 Bryce, Martin R. Agraït, Nicolás Ismael, Ali K. Lambert, Colin J. 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 10, 44 (2025), 53540-53548 ACS Omega ACS OMEGA 2470-1343 3486087 http://zaguan.unizar.es/record/163952/files/texto_completo.pdf Versión publicada 3115149 http://zaguan.unizar.es/record/163952/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:163952 articulos driver 2025-11-13-14:58:27 ARTICLE