末端炔的原子操纵分子内偶联
Intramolecular coupling of terminal alkynes by atom manipulation
摘要：
通过热活化的末端炔的类双偶联广泛用于表面化学。在这里，我们展示了一个分子内版本的原子操作进行这种反应。我们使用来自尖端的电压脉冲来触发吸附在Cu（111）上的双层NaCl上的定制合成的前体分子内的末端炔碳之间的类似双链节的偶联。通过原子力显微镜和扫描隧道显微镜对前体分子和产物的不同构象进行了分子结构表征，并结合密度泛函理论计算。我们揭示了部分脱氢的中间体提供洞察的反应途径。
英文摘要：
Glaser-like coupling of terminal alkynes by thermal activation is extensively used in on-surface chemistry. Here we demonstrate an intramolecular version of this reaction performed by atom manipulation. We used voltage pulses from the tip to trigger a Glaser-like coupling between terminal alkyne carbons within a custom synthesized precursor molecule adsorbed on bilayer NaCl on Cu(111). Different conformations of the precursor molecule and the product were characterized by molecular structure elucidation with atomic force microscopy and orbital density mapping with scanning tunneling microscopy, accompanied by density functional theory calculations. We revealed partially dehydrogenated intermediates providing insight into the reaction pathway.
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