75570 20210104111915.0 doi 10.1021/acs.jpclett.8b02051 sideral 107825 ART-2018-107825 eng (orcid)0000-0002-3576-5156 Herrer, I.L. Universidad de Zaragoza Unconventional Single-Molecule Conductance Behavior for a New Heterocyclic Anchoring Group: Pyrazolyl 2018 Access copy available to the general public Unrestricted Electrical conductance across a molecular junction is strongly determined by the anchoring group of the molecule. Here we highlight the unusual behaviour of 1,4-bis(1H-pyrazol-4- ylethynyl)benzene that exhibits unconventional junction current vs. junction stretching distance curves, which are peak-shaped and feature two conducting states of 2.3·10-4 G0 and 3.4·10-4 G0. A combination of theory and experiments is used to understand the conductance of single molecule junctions featuring this new anchoring group, i.e. pyrazolyl. These results demonstrate that the pyrazolyl moiety changes its protonation state and contact binding during junction evolution and it also binds in either end-on or facial geometries with gold contacts. Pyrazolyl moiety holds general interest as a contacting group, since this linkage leads to a strong double anchoring of the molecule to the gold electrode resulting in enhanced conductance values. info:eu-repo/grantAgreement/ES/MINECO/MAT2016-78257-R info:eu-repo/grantAgreement/ES/MINECO/CTQ2015-70174-P 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/EC/H2020/767187/EU/Quantum Interference Enhanced Thermoelectricity/QuIET info:eu-repo/grantAgreement/EC/FP7/607602/EU/Hierarchical Self Assembly of Polymeric Soft Systems/SASSYPOL info:eu-repo/grantAgreement/ES/DGA/E47-17R info:eu-repo/grantAgreement/ES/DGA/E31-17R info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 7.329 2018 CHEMISTRY, PHYSICAL 28 / 148 = 0.189 2018 Q1 T1 NANOSCIENCE & NANOTECHNOLOGY 18 / 94 = 0.191 2018 Q1 T1 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 4 / 36 = 0.111 2018 Q1 T1 MATERIALS SCIENCE, MULTIDISCIPLINARY 36 / 293 = 0.123 2018 Q1 T1 3.618 2018 Materials Science (miscellaneous) 2018 Q1 Physical and Theoretical Chemistry 2018 Q1 Nanoscience and Nanotechnology 2018 Q1 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Ismael, A.K. Milán, D.C. Vezzoli, A. (orcid)0000-0001-9193-3874 Martín, S. Universidad de Zaragoza González-Orive, A. Grace, I. Lambert, C. (orcid)0000-0001-9866-6633 Serrano, J.L. Universidad de Zaragoza Nichols, R.J. (orcid)0000-0002-4729-9578 Cea, P. Universidad de Zaragoza 2013 765 Universidad de Zaragoza Dpto. Química Orgánica Área Química Orgánica 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 9, 19 (2018), 5364-5372 JOURNAL OF PHYSICAL CHEMISTRY LETTERS Journal of Physical Chemistry Letters 1948-7185 661355 http://zaguan.unizar.es/record/75570/files/texto_completo.pdf Versión publicada 134317 http://zaguan.unizar.es/record/75570/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:75570 articulos driver 2021-01-04-11:06:03 ARTICLE