二并戊搭烯的单分子电导：反芳香性与量子干涉
Single-molecule conductance of dibenzopentalenes: antiaromaticity and quantum interference.
作者信息
Schmidt Maximilian, Wassy Daniel, Hermann Mathias, González M Teresa, Agräit Nicolás, Zotti Linda A, Esser Birgit, Leary Edmund
机构信息
Institute for Organic Chemistry, University of Freiburg, Albertstraße 21, 79104 Freiburg, Germany.
Instituto Madrileño de Estudios Avanzados (IMDEA), Campus Universitario de Cantoblanco, Calle Faraday 9, 28049 Madrid, Spain.
出版信息
Chem Commun (Camb). 2021 Jan 26;57(6):745-748. doi: 10.1039/d0cc06810a.
The effects of antiaromaticity and destructive quantum interference (DQI) are investigated on the charge transport through dibenzo-[a,e]pentalene (DBP). 5,10-Connectivity gives high single-molecule conductance whereas 2,7 gives low conductance due to DQI. Comparison of the 5,10-DBP with phenyl and anthracene analogues yields the trend GDBP ≈ GAnth > GPh, despite the aromatic anthracene having a larger HOMO-LUMO gap than 5,10-DBP. This is explained by unfavourable level alignment for 5,10-DBP.
研究了抗芳香性和破坏性量子干涉（DQI）对通过二苯并[a,e]戊搭烯（DBP）的电荷传输的影响。5,10-连接性导致高单分子电导，而2,7-连接性由于DQI导致低电导。将5,10-DBP与苯基和蒽类似物进行比较，得出GDBP≈GAnth>GPh的趋势，尽管芳香性的蒽比5,10-DBP具有更大的HOMO-LUMO能隙。这是由5,10-DBP不利的能级排列所解释的。
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