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]. Theoretical studies using quantum mechanical and molecular dynamics simulations can provide deeper insight into experimentally observed on-surface synthesis. This PhD work will include: 1) the application of established computational tools to understand selected on-surface reaction (e.g. Ullmann coupling [4]) in close collaboration with experiments, 2) further development of simulation tools, and 3) explore of new on-surface chemical reactions [5]. The PhD work will result in deeper understanding of key underlying mechanisms of on-surface chemistry. The experience in computational methods of quantum chemistry will be advantage for the potential candidate.

Five relevant publications of the research group:

1. B. Mallada, A. Gallardo, M. Lamanec, B. de la Torre, V. Špirko, P. Hobza, P. Jelinek
Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy
Science 374 (2021) 863 - 867.

2. B. Mallada, B. de la Torre, J. I. Mendieta-Moreno, D. Nachtigallová, A. Matěj, M. Matoušek, P. Mutombo, J. Brabec, L. Veis, T. Cadart, M. Kotora, P. Jelínek
On-Surface Strain-Driven Synthesis of Nonalternant Non-Benzenoid Aromatic Compounds Containing Four- to Eight-Membered Rings
J. Am. Chem. Soc. 143 (2021) 14694 - 14702.

3. B. Lowe, J. Hellerstedt, A. Matěj, P. Mutombo, D. Kumar, M. Ondráček, P. Jelínek, A. Schiffrin
Selective Activation of Aromatic C−H Bonds Catalyzed by Single Gold Atoms at Room Temperature
J. Am. Chem. Soc. 144 (2022) 21389 - 21397.

4. B. Cirera, A. Sánchez-Grande, B. de la Torre, J. Santos, Sh. Edalatmanesh, E. Rodríguez-Sánchez, K. Lauwaet, B. Mallada, R. Zbořil, R. Miranda, O. Gröning, P. Jelínek, N. Martín, D. Ecija
Tailoring topological order and π-conjugation to engineer quasi-metallic polymers
Nature Nanotech. 15 (2020) 437 - 443.

5. J. I. Mendieta-Moreno, B. Mallada,B. de la Torre, T. Cadart, M. Kotora, P. Jelinek
Unusual Scaffold Rearrangement in Polyaromatic Hydrocarbons Driven by Concerted Action of Single Gold Atoms on a Gold Surface
Angew. Chem. Int. Ed. 61 (2022) e202208010-1 - e202208010-6.

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*from ref. 5.

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