Single-molecule conductance studies on quasi- and metallaaromatic dibenzoylmethane coordination compounds and their aromatic analogs

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2023
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Nanoscale. Royal Society of Chemistry (RSC). 2023, 15(11), pp. 5305-5316. ISSN 2040-3364. eISSN 2040-3372. Available under: doi: 10.1039/d2nr05670d
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The ability to predict the conductive behaviour of molecules, connected to macroscopic electrodes, represents a crucial prerequisite for the design of nanoscale electronic devices. In this work, we investigate whether the notion of a negative relation between conductance and aromaticity (the so-called NRCA rule) also pertains to quasi-aromatic and metallaaromatic chelates derived from dibenzoylmethane (DBM) and Lewis acids (LAs) that either do or do not contribute two extra dπ electrons to the central resonance-stabilised β-ketoenolate binding pocket. We therefore synthesised a family of methylthio-functionalised DBM coordination compounds and subjected them, along with their truly aromatic terphenyl and 4,6-diphenylpyrimidine congeners, to scanning tunneling microscope break-junction (STM-BJ) experiments on gold nanoelectrodes. All molecules share the common motif of three π-conjugated, six-membered, planar rings with a meta-configuration at the central ring. According to our results, their molecular conductances fall within a factor of ca. 9 in an ordering aromatic < metallaaromatic < quasi-aromatic. The experimental trends are rationalised by quantum transport calculations based on density functional theory (DFT).

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ISO 690MANG, André, Nils ROTTHOWE, Katawoura BELTAKO, Michael LINSEIS, Fabian PAULY, Rainer F. WINTER, 2023. Single-molecule conductance studies on quasi- and metallaaromatic dibenzoylmethane coordination compounds and their aromatic analogs. In: Nanoscale. Royal Society of Chemistry (RSC). 2023, 15(11), pp. 5305-5316. ISSN 2040-3364. eISSN 2040-3372. Available under: doi: 10.1039/d2nr05670d
BibTex
@article{Mang2023Singl-66591,
  year={2023},
  doi={10.1039/d2nr05670d},
  title={Single-molecule conductance studies on quasi- and metallaaromatic dibenzoylmethane coordination compounds and their aromatic analogs},
  number={11},
  volume={15},
  issn={2040-3364},
  journal={Nanoscale},
  pages={5305--5316},
  author={Mang, André and Rotthowe, Nils and Beltako, Katawoura and Linseis, Michael and Pauly, Fabian and Winter, Rainer F.}
}
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