论文标题
在AU上环化后的非共价二聚化（111）
Non-Covalent Dimerization after Enediyne Cyclization on Au(111)
论文作者
论文摘要
我们使用扫描隧道显微镜和计算机模拟研究了AU（111）上1,2 -Bis（2-苯基乙基）苯的热诱导的环化。已知众所周知，在溶液中的两种竞争机制：经典的C1 -C6或C1 -C1 -C5环化途径中进行环化。在AU（111）上，我们发现C1 -C5环化被抑制，并且C1 -C6环化产生了高度紧张的双环烯烃，其表面化学迄今未知。 C1-C6产物自组装成表面上的非共价二聚体。根据密度功能理论计算，讨论了非共价关联背后的反应机制和驱动力。
We investigate the thermally-induced cyclization of 1,2 - bis(2 - phenylethynyl)benzene on Au(111) using scanning tunneling microscopy and computer simulations. Cyclization of sterically hindered enediynes is known to proceed via two competing mechanisms in solution: a classic C1 - C6 or a C1 - C5 cyclization pathway. On Au(111) we find that the C1 - C5 cyclization is suppressed and that the C1 - C6 cyclization yields a highly strained bicyclic olefin whose surface chemistry was hitherto unknown. The C1 - C6 product self-assembles into discrete non-covalently bound dimers on the surface. The reaction mechanism and driving forces behind non-covalent association are discussed in light of density functional theory calculations.
