One of the main problems that is currently being tackled by researchers in chemistry is how to perform reactions selectively. This means, that only the required product is formed, and all other possible reaction pathways leading to degradation of the materials, or formation of side products have to be suppressed. This minimizes the waste and makes separation of the products simple – a hallmark of a successful industrial process. Organic chemical compounds are generally quite stable. In order to engage them in reactions, we need to give them energy – activate them. Traditionally, this has been accomplished by heat, as increased temperature also increases the reaction kinetics. Unfortunately, this approach is in odds with the desire for high selectivity, as the increased temperature speeds up also the unwanted reactions, often leading to decomposition of starting materials and products in the process. The way to overcome this difficulty is catalysis. Currently photocatalysis and electrocatalysis show great promise in development of new reaction processes, alongside with the recently discovered piezoelectric catalysis. These approaches utilize external energy – light (photocaltaysis); electric current (electrocatalysis); mechanical force (piezoelectric catalysis) – and transfer this energy via catalyst to the molecule which we want to activate. Using this approach, we can circumvent the necessity for elevated temperatures, allowing for activation of molecules under mild conditions. Furthermore, renewable energy of sunlight can be used for this purpose, either directly (photocatalysis) of indirectly. This project aims to utilize these activation modes for activation of small organic molecules, leading to their selective transformations. In order to be able to develop efficient processes, we must understand the reaction mechanism. State-of-art quantum-chemical calculations will be used for this purpose.
