169195 20260223164759.0 doi 10.1021/acs.jpcc.5c07119 sideral 148282 ART-2026-148282 eng Bastante, Pablo Experimental and theoretical studies of isomeric metal (N^C^N)Cl coordination complexes (Metal = Pt, Pd) with multiple conductance pathways in single-molecule junctions 2026 The present work provides insight into the effect of connectivity within isomeric 3,5-bis(pyridin-2-yl)phenyl (N^C^N) platinum and palladium complexes on their electron transmission properties within gold|molecule|gold junctions. The ligands 3,5-bis(4-(methylthio)pyridin-2-yl)phenyl hexanoate (LmH) and 3,5-bis(5-(methylthio)pyridin-2-yl)phenyl hexanoate (Lp H) were synthesized and coordinated with either PtCl or PdCl to form complexes Ptm, Ptp, Pdm and Pdp. X-ray photoelectron spectroscopy (XPS) measurements evaluated 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 for the single-molecule S···S contacted junctions metal coordination enhanced the conductance compared with the free ligands. Notably, the higher degree of orbital mixing between the metal center and the ligand π-orbitals in the metal complexes plays a greater role than quantum interference to the extent that the complexes that incorporate ligands substituted with thiomethyl groups in meta positions relative to the pyridine-benzene linkages have a higher conductance than their para-analogs, e.g., Ptp −3.8 log(G/G0) and Ptm −3.3 log(G/G0), in contrast to the usual conductance trend (para > meta) for purely organic π-electron systems. Access copy available to the general public Unrestricted info:eu-repo/grantAgreement/ES/DGA/E31-23R-PLATON 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/MICINN/PID2022-141433OB-I00 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. Chelli, Yahia Daaoub, Abdalghani H. S. Cea, Pilar Universidad de Zaragoza (orcid)0000-0002-4729-9578 Martin, Santiago Batsanov, Andrei S. Sangtarash, Sara Sadeghi, Hatef Bryce, Martin R. Agrait, Nicolas 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 130, 7 (2026), 2763-2772 J. phys. chem., C Journal of physical chemistry. C. 1932-7447 4150775 http://zaguan.unizar.es/record/169195/files/texto_completo.pdf Versión publicada 3180461 http://zaguan.unizar.es/record/169195/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:169195 articulos driver 2026-02-23-14:54:17 ARTICLE