000169195 001__ 169195 000169195 005__ 20260223164759.0 000169195 0247_ $$2doi$$a10.1021/acs.jpcc.5c07119 000169195 0248_ $$2sideral$$a148282 000169195 037__ $$aART-2026-148282 000169195 041__ $$aeng 000169195 100__ $$aBastante, Pablo 000169195 245__ $$aExperimental and theoretical studies of isomeric metal (N^C^N)Cl coordination complexes (Metal = Pt, Pd) with multiple conductance pathways in single-molecule junctions 000169195 260__ $$c2026 000169195 5060_ $$aAccess copy available to the general public$$fUnrestricted 000169195 5203_ $$aThe 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. 000169195 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E31-23R-PLATON$$9info:eu-repo/grantAgreement/EC/H2020/767187/EU/Quantum Interference Enhanced Thermoelectricity/QuIET$$9This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 767187-QuIET$$9info:eu-repo/grantAgreement/ES/MICINN/PID2022-141433OB-I00 000169195 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttps://creativecommons.org/licenses/by/4.0/deed.es 000169195 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000169195 700__ $$aDavidson, Ross J. 000169195 700__ $$aChelli, Yahia 000169195 700__ $$aDaaoub, Abdalghani H. S. 000169195 700__ $$0(orcid)0000-0002-4729-9578$$aCea, Pilar$$uUniversidad de Zaragoza 000169195 700__ $$aMartin, Santiago 000169195 700__ $$aBatsanov, Andrei S. 000169195 700__ $$aSangtarash, Sara 000169195 700__ $$aSadeghi, Hatef 000169195 700__ $$aBryce, Martin R. 000169195 700__ $$aAgrait, Nicolas 000169195 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física 000169195 773__ $$g130, 7 (2026), 2763-2772$$pJ. phys. chem., C$$tJournal of physical chemistry. C.$$x1932-7447 000169195 8564_ $$s4150775$$uhttps://zaguan.unizar.es/record/169195/files/texto_completo.pdf$$yVersión publicada 000169195 8564_ $$s3180461$$uhttps://zaguan.unizar.es/record/169195/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000169195 909CO $$ooai:zaguan.unizar.es:169195$$particulos$$pdriver 000169195 951__ $$a2026-02-23-14:54:17 000169195 980__ $$aARTICLE