论文标题
除了简单的结构功能关系之外：单分子连接中的顺式/反式异构化与几何约束金属/分子耦合效率之间的相互作用
Beyond Simple Structure-Function Relationships: Interplay Between Cis/Trans Isomerization and Geometrically Constrained Metal/Molecule Coupling Efficiency in Single-Molecule Junctions
论文作者
论文摘要
结构 - 功能关系构成了研究分子电子基本原理的重要工具。最常见的是，这涉及确定潜在的重要分子结构元素，然后设计和合成一组相关的有机分子，最后解释其实验和/或计算量子传输特性，根据该结构元素。尽管这在许多情况下都非常强大，但我们在这里证明了即使对于相对简单的结构，对更细微的关系的普遍需求也使用了一系列Stilbene衍生物作为案例研究的实验和计算结果。特别是，我们表明，存在多个竞争和微妙的结构因子的存在可以以意外的方式结合以控制这些分子中的量子运输。我们的结果阐明了先前在小苯衍生物中有关电荷传输的广泛变化和矛盾的报告的原因，并强调了单个分子电子学中对精致多维结构 - 质体关系的需求。
Structure-function relationships constitute an important tool to investigate the fundamental principles of molecular electronics. Most commonly, this involves identifying a potentially important molecular structural element, followed by designing and synthesizing a set of related organic molecules, and finally interpretation of their experimental and/or computational quantum transport properties in the light of this structural element. Though this has been extremely powerful in many instances, we demonstrate here the common need for more nuanced relationships even for relatively simple structures, using both experimental and computational results for a series of stilbene derivatives as a case study. In particular, we show that the presence of multiple competing and subtle structural factors can combine in unexpected ways to control quantum transport in these molecules. Our results clarify the reasons for previous widely varying and often contradictory reports on charge-transport in stilbene derivatives, and highlight the need for refined multidimensional structure-property relationships in single molecule electronics.
