Unconventional Single-Molecule Conductance Behavior for a New Heterocyclic Anchoring Group: Pyrazolyl

Herrer, I.L. (Universidad de Zaragoza) ; Ismael, A.K. ; Milán, D.C. ; Vezzoli, A. ; Martín, S. (Universidad de Zaragoza) ; González-Orive, A. ; Grace, I. ; Lambert, C. ; Serrano, J.L. (Universidad de Zaragoza) ; Nichols, R.J. ; Cea, P. (Universidad de Zaragoza)

Resumen: 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.

Idioma: Inglés

DOI: 10.1021/acs.jpclett.8b02051

Año: 2018

Publicado en: Journal of Physical Chemistry Letters 9, 19 (2018), 5364-5372
ISSN: 1948-7185

Factor impacto JCR: 7.329 (2018)

Categ. JCR: CHEMISTRY, PHYSICAL rank: 28 / 148 = 0.189 (2018) - Q1 - T1
Categ. JCR: NANOSCIENCE & NANOTECHNOLOGY rank: 18 / 94 = 0.191 (2018) - Q1 - T1
Categ. JCR: PHYSICS, ATOMIC, MOLECULAR & CHEMICAL rank: 4 / 36 = 0.111 (2018) - Q1 - T1
Categ. JCR: MATERIALS SCIENCE, MULTIDISCIPLINARY rank: 36 / 293 = 0.123 (2018) - Q1 - T1

Factor impacto SCIMAGO: 3.618 - Materials Science (miscellaneous) (Q1) - Physical and Theoretical Chemistry (Q1) - Nanoscience and Nanotechnology (Q1)

Financiación: info:eu-repo/grantAgreement/ES/DGA/E31-17R
Financiación: info:eu-repo/grantAgreement/ES/DGA/E47-17R
Financiación: info:eu-repo/grantAgreement/EC/FP7/607602/EU/Hierarchical Self Assembly of Polymeric Soft Systems/SASSYPOL
Financiación: info:eu-repo/grantAgreement/EC/H2020/767187/EU/Quantum Interference Enhanced Thermoelectricity/QuIET
Financiación: info:eu-repo/grantAgreement/ES/MINECO/CTQ2015-70174-P
Financiación: info:eu-repo/grantAgreement/ES/MINECO/MAT2016-78257-R

Tipo y forma: Article (Published version)

Área (Departamento): Área Química Orgánica (Dpto. Química Orgánica)
Área (Departamento): Área Química Física (Dpto. Química Física)