We report the synthesis and the single-molecule transport properties of three new oligo(phenyleneethynylene) (OPE3) derivatives possessing terminal dihydrobenzo[b]thiophene (DHBT) anchoring groups and various core substituents (phenylene, 2,5-dimethoxyphenylene and 9,10-anthracenyl). Their electronic conductance and their Seebeck coefficient have been determined using scanning tunneling microscopy-based break junction (STM-BJ) experiments between gold electrodes. The transport properties of the molecular junctions have been modelled using DFT-based computational methods which reveal a specific binding of the sulfur atom of the DHBT anchor to the electrodes. The experimentally determined Seebeck coefficient varies between −7.9 and −11.4 μV K⁻¹ in the series and the negative sign is consistent with charge transport through the LUMO levels of the molecules.

中文翻译：

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低聚（亚苯基亚乙炔基）衍生物的单分子结的电子电导和热功率。

我们报告了具有末端二氢苯并[ b ]噻吩（DHBT）锚定基团和各种核心取代基（亚苯基，2,5-二甲氧基亚苯基和9,10 ）的三种新型低聚（亚苯基亚乙炔基）（OPE3）衍生物的合成和单分子传输性质-蒽基）。他们的电子电导率和塞贝克系数已经通过金电极之间基于扫描隧道显微镜的断裂结（STM-BJ）实验确定。已经使用基于DFT的计算方法对分子结的传输性质进行了建模，该方法揭示了DHBT锚的硫原子与电极的特异性结合。实验确定的塞贝克系数在-7.9至-11.4μVK ^-1之间变化 在该系列中，负号与通过分子的LUMO能级的电荷传输相一致。