关键词: macrocycles quantum chemical calculations scanning tunneling microscopy surface patterning

来  源:   DOI:10.1002/chem.202302662

Abstract:
The modular synthesis of a series of nanoscale phenylene bicyclophanes with an intraannular orthogonal pillar is described. The compounds are obtained by a Suzuki cross-coupling condensation and are characterized by mass spectrometry and NMR spectroscopy as well as in situ scanning tunneling microscopy at the solid/liquid interface of highly ordered pyrolytic graphite. In addition, their structures and conformations are supported by quantum chemical calculations, also after adsorption to the substrate. A set of two alkyl chain substitution patterns as well as a combination of both were investigated with respect to their ability to form extended 2D-crystalline superstructures on graphite. It shows that not the most densely packed surface coverage gives the most stable structure, but the largest number of alkyl chains per molecule determines the structural robustness to alterations at the pillar functionality.
摘要:
描述了一系列具有单体内正交柱的纳米级亚苯基双环的模块化合成。这些化合物是通过Suzuki交叉偶联缩合获得的,并通过质谱和NMR光谱以及在高度有序的热解石墨的固/液界面处的原位扫描隧道显微镜进行表征。此外,它们的结构和构象得到了量子化学计算的支持,也在吸附到基材上之后。研究了一组两个烷基链取代模式以及两者的组合在石墨上形成扩展的2D结晶超结构的能力。它表明,不是最密集的表面覆盖给出了最稳定的结构,但是每个分子的最大数量的烷基链决定了对支柱功能改变的结构稳健性。
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