Thesis supervisor: László Nyulászi
Location of studies (in Hungarian): BME Szervetlen és Analitikai Kémia Tanszék Abbreviation of location of studies: BME
Description of the research topic:
Polycyclic Aromatic Hydrocarbons (PAH) have beneficial properties for optoelectronic and other high tech. applications. Their delocalized π-electrons exhibit an aromaticity pattern, and the corresponding stabilization, which was tentatively described by Clar’s theory, furthermore, it was shown that the optical properties are also related to the Clar-aromaticity stabilization: the most stable structures exhibiting no visible absorption. Since heteroatom modification of the aromaticity is a well known phenomenon, we expect that by incorporating heteroatoms into certain PAH rings the local aromaticities and also the optical properties can be effectively tuned. We have shown recently on one example and phosphorus substitution that the idea is working. During the PhD project a systematic theoretical investigation should be carried out on the heteroatom substitution in different PAH systems, in relation with their local aromaticities. We expect that after a systematic study we’ll be able to give reliable predictions on the optical properties. It is possible that within an international cooperation the PhD student can be involved in the synthetic work, yielding in the production of the compounds.
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