145089 20260217205557.0 doi 10.1021/acsomega.4c06475 sideral 139925 ART-2024-139925 eng Bastante, Pablo The conductance and thermopower behavior of pendent trans-coordinated Palladium(II) complexes in cingle-molecule junctions 2024 Access copy available to the general public Unrestricted The present work provides insight into the effect of connectivity within isomeric 1,2-bis(2-pyridylethynyl)benzene (bpb) palladium complexes on their electron transmission properties within gold|single-molecule|gold junctions. The ligands 2,2′-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(4-(methylthio)pyridine) (Lm) and 6,6′-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(3-(methylthio)pyridine) (Lp) were synthesized and coordinated with PdCl2 to give the trans-Pd(Lm or p)Cl2 complexes. X-ray photoelectron spectroscopy (XPS) measurements shed light on the contacting modes of the molecules in the junctions. A combination of scanning tunneling microscopy–break junction (STM–BJ) measurements and density functional theory (DFT) calculations demonstrate that the typical lower conductance of meta- compared with para-connected isomers in a molecular junction was suppressed upon metal coordination. Simultaneously there was a modest increase in both conductance and Seebeck coefficient due to the contraction of the HOMO–LUMO gap upon metal coordination. It is shown that the low Seebeck coefficient is primarily a consequence of how the resonances shift relative to the Fermi energy info:eu-repo/grantAgreement/ES/DGA/E31-23R info:eu-repo/grantAgreement/EC/H2020/767187/EU/Quantum Interference Enhanced Thermoelectricity/QuIET This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 767187-QuIET info:eu-repo/grantAgreement/ES/MDM/CEX2018-000805-M info:eu-repo/grantAgreement/ES/MICINN/PID2020-114882GB-I00 info:eu-repo/grantAgreement/ES/MICINN/PID2022-141433OB-I00 info:eu-repo/grantAgreement/ES/MICINN/PRE2019-091388 info:eu-repo/grantAgreement/EUR/MICINN/TED2021-131318B-I00 info:eu-repo/semantics/openAccess by https://creativecommons.org/licenses/by/4.0/deed.es 4.3 2024 CHEMISTRY, MULTIDISCIPLINARY 81 / 239 = 0.339 2024 Q2 T2 0.773 2024 Chemical Engineering (miscellaneous) 2024 Q1 Chemistry (miscellaneous) 2024 Q2 7.1 2024 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Davidson, Ross J. Al Malki, Wafa Salthouse, Rebecca J. Cea, Pilar Universidad de Zaragoza (orcid)0000-0002-4729-9578 Martin, Santiago Universidad de Zaragoza (orcid)0000-0001-9193-3874 Batsanov, Andrei S. Lambert, Colin J. Bryce, Martin R. Agrait, Nicolas 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 9, 36 (2024), 38303-38312 ACS Omega ACS OMEGA 2470-1343 4131308 http://zaguan.unizar.es/record/145089/files/texto_completo.pdf Versión publicada 3304085 http://zaguan.unizar.es/record/145089/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:145089 articulos driver 2026-02-17-20:42:54 ARTICLE