Evidence of molecular clicking on self-assembled monolayers on Au (111) and their properties

A detailed investigation of functional gold templates is the focus of this study. Self-assembled monolayers (SAMs) on gold surfaces are formed. These SAMs are made of short polymers, which on the free-end are terminated by methyl or azide groups. These groups are chosen in order to provide and tune further functionalities of the gold templates. In order to explore these, ethynylferrocene was used as a probe molecule that was clicked on the azide termination of the SAMs. Using quantum-mechanical computational methods, the structural properties and the energetics of these templates are discussed in detail. Specific focus is given on the respective IR spectra and the assessment of the clicking of the probe molecule. The results of this study clearly point to the design of functional materials and the tuning of their functionalities. In the end, the relevance of such functional gold templates in view of novel applications in the area of heterocatalysis and electrochemistry are discussed.