000163952 001__ 163952
000163952 005__ 20251113160752.0
000163952 0247_ $$2doi$$a10.1021/acsomega.5c08254
000163952 0248_ $$2sideral$$a146118
000163952 037__ $$aART-2025-146118
000163952 041__ $$aeng
000163952 100__ $$aAlrehaili, Adel Amer
000163952 245__ $$aSingle-Molecule and π–π-Stacked Dimer Electron Transport in Carbazole and Folded Bicarbazole Derivatives in Molecular Junctions
000163952 260__ $$c2025
000163952 5060_ $$aAccess copy available to the general public$$fUnrestricted
000163952 5203_ $$aThe 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.
000163952 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E31-23R$$9info:eu-repo/grantAgreement/ES/MDM/CEX2018-000805-M$$9info:eu-repo/grantAgreement/ES/MICINN/PID2020-114880GB-I00$$9info:eu-repo/grantAgreement/ES/MICINN/PID2022-141433OB-I00$$9info:eu-repo/grantAgreement/ES/MICIU/CEX2023-001286-S
000163952 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttps://creativecommons.org/licenses/by/4.0/deed.es
000163952 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000163952 700__ $$aDavidson, Ross J.
000163952 700__ $$aHurtado-Gallego, Juan
000163952 700__ $$aAlajmi, Asma
000163952 700__ $$aAlwhaibi, Noorah
000163952 700__ $$aBatsanov, Andrei S.
000163952 700__ $$0(orcid)0000-0001-9193-3874$$aMartin, Santiago$$uUniversidad de Zaragoza
000163952 700__ $$0(orcid)0000-0002-4729-9578$$aCea, Pilar$$uUniversidad de Zaragoza
000163952 700__ $$aBryce, Martin R.
000163952 700__ $$aAgraït, Nicolás
000163952 700__ $$aIsmael, Ali K.
000163952 700__ $$aLambert, Colin J.
000163952 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física
000163952 773__ $$g10, 44 (2025), 53540-53548$$pACS Omega$$tACS OMEGA$$x2470-1343
000163952 8564_ $$s3486087$$uhttps://zaguan.unizar.es/record/163952/files/texto_completo.pdf$$yVersión publicada
000163952 8564_ $$s3115149$$uhttps://zaguan.unizar.es/record/163952/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000163952 909CO $$ooai:zaguan.unizar.es:163952$$particulos$$pdriver
000163952 951__ $$a2025-11-13-14:58:27
000163952 980__ $$aARTICLE