About Theoretical Studies of Reaction Mechanisms of On-Surface Synthesis, PhD - at Faculty of Science, Charles University

Project summary:

Recent progress of on-surface chemistry demonstrates its potential to synthetize new molecular compound not available by the traditional approaches of organic synthesis in solutions. Moreover, advanced characterization of products by means of scanning probe microscopy [1] provides the direct information about the chemical structure and chemical properties of products. However, further progress strongly relies on detail understanding of reaction mechanisms driving on-surface synthesis. In particular unexplored reaction mechanisms, which have to be addressed. In particular, exploration of single adatom catalysis seems to be very promising route to achieve completely new unforeseen reactions such as a regioselective activation of C-H bond with low activation barriers [3] or an unusual skeleton rearrangement in polyaromatic hydrocarbons [5].

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