TY  - JOUR
AU  - Herrer, I.L.
AU  - Ismael, A.K.
AU  - Milán, D.C.
AU  - Vezzoli, A.
AU  - Martín, S.
AU  - González-Orive, A.
AU  - Grace, I.
AU  - Lambert, C.
AU  - Serrano, J.L.
AU  - Nichols, R.J.
AU  - Cea, P.
T1  - Unconventional Single-Molecule Conductance Behavior for a New Heterocyclic Anchoring Group: Pyrazolyl
LA  - eng
PY  - 2018
SP  - 5364
EP  - 5372
T2  - Journal of Physical Chemistry Letters
SN  - 1948-7185
VL  - 9
IS  - 18
PB  - American Chemical Society
AB  - Electrical conductance across a molecular junction is strongly determined by the anchoring group of the molecule. Here we highlight the unusual behavior of 1,4-bis(1H-pyrazol-4-ylethynyl)benzene that exhibits unconventional junction current versus 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 that it also binds in either end-on or facial geometries with gold contacts. The pyrazolyl moiety holds general interest as a contacting group, because this linkage leads to a strong double anchoring of the molecule to the gold electrode, resulting in enhanced conductance values.
DO  - 10.1021/acs.jpclett.8b02051
UR  - https://portalciencia.ull.es/documentos/5e96e8fa2999522706a92466
DP  - Dialnet - Portal de la Investigación
ER  -