甲基化引入和中的破坏性量子干扰
Marc H Garner1, Haixing Li2, Madhav Neupane3
1Nano-Science Center and Department of Chemistry , University of Copenhagen , Universitetsparken 5, 2100 Copenhagen Ø , Denmark.
Journal of the American Chemical Society
|September 11, 2019
概括
甲基是破坏性量子干扰中的关键. 在简单中没有这种干扰,但在甲基中观察到这种干扰,显示出对分子电子的替代效应.
科学领域:
- 分子电子
- 量子化学
- 有机化学
背景情况:
- 单分子导电性被破坏性的量子干扰所抑制.
- 这种干扰与形二面角相关,在结构相似的中没有观察到.
研究的目的:
- 研究甲基替代剂在西兰和中 σ干扰效应的作用.
- 了解替代剂对和分子电子运输特性的影响.
主要方法:
- 密度函数理论 (DFT) 计算以建模电子传输.
- 扫描道显微镜断裂连接 (STM-BJ) 实验以测量单分子导电.
主要成果:
- 甲基替代剂对于观察西兰中的σ干扰是必不可少的.
- 非甲基化西兰和简单的破坏性干扰程度不同.
- 甲基化循环和双循环具有显著的抑制导电性.
- 功能化循环和双循环的导电性高于甲基化.
结论:
- 和之间的电子传输差异主要是由于甲基替代物,而不是骨干原子 (C与Si).
- 化学替代剂对和的有机分子的单分子导电性有着关键的影响.
- 考虑替代剂对于设计具有特定电子性质的分子至关重要.
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