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Breakdown of Curly Arrow Rules in Anthraquinone
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2018-10-15 , DOI: 10.1002/anie.201807257 Jehan Alqahtani 1 , Hatef Sadeghi 1 , Sara Sangtarash 1 , Colin J. Lambert 1
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2018-10-15 , DOI: 10.1002/anie.201807257 Jehan Alqahtani 1 , Hatef Sadeghi 1 , Sara Sangtarash 1 , Colin J. Lambert 1
Affiliation
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Understanding and controlling quantum interference (QI) in single molecules is fundamental to the development of QI‐based single‐molecule electronics. Simple rules such as counting rules, curly arrow rules (CARs), circuit rules, and more recently magic ratio rules have been developed to predict QI patterns in polycyclic aromatic hydrocarbons. CARs are widely used to predict destructive QI. Here we examine the validity of CARs in fully conjugated anthracene and dihydroxyanthracene, cross‐conjugated anthraquinone, and broken conjugated dihydroanthracene attached to either graphene or gold electrodes through π‐π stacking or thiol and Au−C anchors. For the first time, we demonstrate that CARs break down in molecular junctions formed by cross‐conjugated anthraquinone. In contrast with the destructive QI predicted by CARs for a meta‐connected anthraquinone core, we demonstrate that QI is constructive. This behavior is independent of the choice of electrode material or anchor groups. This is significant, because by changing the redox state of meta‐connected dihydroxyanthracene to form meta‐connected anthraquinone, the conductance of the junction increases by a couple of orders of magnitude due to the crossover from constructive to destructive QI. This opens new avenues for realization of QI‐based single‐molecule switches.
中文翻译：
蒽醌中弯箭规则的分解
了解和控制单分子中的量子干扰（QI）是基于QI的单分子电子学发展的基础。已经开发出简单的规则（例如计数规则，卷曲箭头规则（CAR），电路规则和最近的魔术比率规则）来预测多环芳烃中的QI模式。CAR被广泛用于预测破坏性QI。在这里，我们研究了通过π-π堆叠或硫醇和Au-C锚固剂连接到石墨烯或金电极上的完全共轭蒽和二羟基蒽，交叉共轭蒽醌和断裂的共轭二氢蒽中的CAR的有效性。我们首次证明，CARs在由交叉共轭的蒽醌形成的分子连接处分解。与CARs预测的破坏性QI相反元连接的蒽醌核心，我们证明QI具有建设性。此行为与电极材料或锚定基团的选择无关。这是很重要的，因为通过改变间连接的二羟基蒽的氧化还原状态以形成间连接的蒽醌，结的电导由于从建设性QI到破坏性QI的交叉而增加了几个数量级。这为实现基于QI的单分子开关开辟了新途径。
更新日期：2018-10-15
中文翻译：
蒽醌中弯箭规则的分解
了解和控制单分子中的量子干扰（QI）是基于QI的单分子电子学发展的基础。已经开发出简单的规则（例如计数规则，卷曲箭头规则（CAR），电路规则和最近的魔术比率规则）来预测多环芳烃中的QI模式。CAR被广泛用于预测破坏性QI。在这里，我们研究了通过π-π堆叠或硫醇和Au-C锚固剂连接到石墨烯或金电极上的完全共轭蒽和二羟基蒽，交叉共轭蒽醌和断裂的共轭二氢蒽中的CAR的有效性。我们首次证明，CARs在由交叉共轭的蒽醌形成的分子连接处分解。与CARs预测的破坏性QI相反元连接的蒽醌核心，我们证明QI具有建设性。此行为与电极材料或锚定基团的选择无关。这是很重要的，因为通过改变间连接的二羟基蒽的氧化还原状态以形成间连接的蒽醌，结的电导由于从建设性QI到破坏性QI的交叉而增加了几个数量级。这为实现基于QI的单分子开关开辟了新途径。
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