Highly Ordered N-Heterocyclic Carbene Monolayers on Cu(111).
Highly Ordered N-Heterocyclic Carbene Monolayers on Cu(111).
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DOI：
10.1021/acs.jpclett.1c04073
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发表时间：
2022-03-03
影响因子：
5.7
通讯作者：
Baddeley, Christopher J.
中科院分区：
文献类型：
--
作者：
Angove, Eloise;Grillo, Federico;Fruchtl, Herbert A.;Veinot, Alex J.;Singh, Ishwar;Horton, J. Hugh;Crudden, Cathleen M.;Baddeley, Christopher J.
苯环N-杂环卡宾，1，3-二苯基苯并咪唑亚甲基(NHCDBZ)在超高真空条件下吸附在铜(111)表面时，形成了大的、高度有序的结构域。结合扫描隧道显微镜(STM)、高分辨电子能量损失谱(HREELS)和密度泛函理论(DFT)的计算表明，覆盖层由与铜原子配位的垂直的苯环状NHC部分组成。长程有序是由于两个苯并咪唑取代基放置在苯并咪唑部分的相对侧，其芳香环大致平行于表面。来自三个不同NHC的三个表面结合的苯基取代基组成一个三角形阵列，控制着高度有序的Kagome样表面晶格的形成。通过与前人对NHCS在Cu(111)表面的研究比较，我们发现NHCDBZ的结合构型和自组装受到分子间相互作用和吸附-底物相互作用的影响，并受到N-杂环和芳香族翼尖取代基之间亚甲基连接的灵活性的促进。
The benzannulated N-heterocyclic carbene, 1,3-dibenzylbenzimidazolylidene (NHCDBZ) forms large, highly ordered domains when adsorbed on Cu(111) under ultrahigh vacuum conditions. A combination of scanning tunnelling microscopy (STM), high-resolution electron energy loss spectroscopy (HREELS), and density functional theory (DFT) calculations reveals that the overlayer consists of vertical benzannulated NHC moieties coordinating to Cu adatoms. Long-range order results from the placement of the two benzyl substituents on opposite sides of the benzimidazole moiety, with their aromatic rings approximately parallel to the surface. The organization of three surface-bound benzyl substituents from three different NHCs into a triangular array controls the formation of a highly ordered Kagome-like surface lattice. By comparison with earlier studies of NHCs on Cu(111), we show that the binding geometry and self-assembly of NHCDBZ are influenced by intermolecular and adsorbate–substrate interactions and facilitated by the flexibility of the methylene linkage between the N-heterocycle and the aromatic wingtip substituents.
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