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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >C-H...O Hydrogen Bonding in Pentamers of Isatin
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C-H...O Hydrogen Bonding in Pentamers of Isatin

机译：C-H ... o in Isatin五氢粘合剂

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摘要

Self -assembled monolayers of 1H-indole-2,3-dione (isatin), 3 -methyl 2-oxindole, and 7-fluoroisatin are observed on the Au(111) surface via scanning tunneling microscopy (STM). We observed that isatin forms pentamers with density functional theory providing support for a cyclic structure stabilized by both N-H...O and C-H...O hydrogen bonds between neighboring molecules. The C-H...O bond is made between the 7-position C H acting as the hydrogen bond donor and the 3 -position carbonyl as the hydrogen bond acceptor, and calculations show that the isatin pentamer structure is 12 kJ/mol more stable than the dimer. When the 3-position carbonyl is removed and replaced with a methyl group (3-methyl 2-oxindole), we observe a monolayer with a mixture of catemer chains and pentameric clusters that are qinlitatively different from those of isatin. Pentamer formation is completely broken when the 7 position hydrogen is removed and replaced with fluorine; the monolayer of 7-fluoroisatin is composed of a mixture of close packed ordered domains and hexamer clusters. The role of C-H...O bonding in forming isatin pentamers is supported by electrospray ionization mass spectrometry measurements, which show a propensity for isatin cluster formation, including magic -number isatin pentamers, while 3 -methyl 2-oxindole and 7-fluoroisatin show relatively little clustering under the same conditions.
机译：通过扫描隧道显微镜（STM）在Au（111）表面上观察到1H-吲哚-2,3-二酮（Isatin），3-甲基2-氧吲哚和7-氟代汀和7-氟代汀的自动组织单层。我们观察到IsatiN形成具有密度泛函理论的五聚体，提供通过N-H ... O和C-H ... O与相邻分子之间的氢键稳定的循环结构的支持。在用作氢键供体的7位CH之间和3位羰基作为氢键受体之间的CH ... O键，并且计算结果表明Isatin五聚体结构比12kJ / mol更稳定二聚体。当除去3位羰基并用甲基（3-甲基2-氧吲哚）替换时，观察单层，其具有与ISATAN Qinlibiative的Catemer链和五聚体簇的混合物。当除去7个位置氢气并用氟代替时，五聚体形成完全破裂; 7-氟代汀的单层由密切填充有序结构域和六聚集簇的混合物组成。 Ch ... o键合在形成IsatiN五聚体中的作用通过电喷雾电离质谱测量来支持，其表现出对Isatin簇形成的倾向，包括Magic-Number Isatin五蛋白，而3-甲丁吲哚和7-氟代察肽显示在相同条件下聚类相对较少。

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