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  • Aza_BODPY_01_01_20_J_Phys_Chem_referee_2_rjn

    Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © 2020 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.9b10232

    Accepted author manuscript, 910 KB, PDF document

    Embargo ends: 17/03/21

    Available under license: CC BY-NC: Creative Commons Attribution-NonCommercial 4.0 International License

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Conductance behavior of tetraphenyl-Aza-Bodipys

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<mark>Journal publication date</mark>26/03/2020
<mark>Journal</mark>The Journal of Physical Chemistry C
Issue number12
Volume124
Number of pages7
Pages (from-to)6479-6485
Publication statusPublished
Early online date17/03/20
Original languageEnglish

Abstract

We studied the electrical conductance of single-molecule junctions formed from molecular wires with four anchor groups. Three tetraphenyl-aza-BODIPYs with four or two thiomethyl anchor groups were synthesized, and their single-molecule conductance was measured using break-junction-STM. Using DFT based calculations these compounds were shown to display a combination of a high and low conductance, depending on the molecule's connectivity in the junction. A scissor correction is employed to obtain the corrected HOMO-LUMO gaps and a tight binding model (TBM) is used to highlight the role of transport through the pi system of the tetraphenyl-aza-BODIPY central unit. The three higher-conductance geometries follow the sequence 3 > 4 > 2, which demonstrates that their conductances are correlated with the number of anchors.

Bibliographic note

 This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © 2020 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.9b10232