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Quantum chemical studies on the electronic structure of silols – running

We investigate the electronic structure and optical properties of recently synthetized silols.
The silacyclopentadienyl (silol) is a heterocyclic compound which contains one silicon atom. In the silol rings the energy of the HOMO-LUMO transition is low, therefore they can be applied as building blocks in OLEDs. The substituents of the silol ring can strongly influence this electron transition. During the experimental work we have synthetized several neutral silols and silolid anions with various substituents. In the present computational project we would like to investigate the electronic structure and the optical properties of these compounds with quantum chemical methods. We will study the effect of the substituents at the silol ring on the HOMO-LUMO gap and on the simulated UV-vis spectra. Besides these, we would like to investigate the fluorescence properties of the silols.

Project owner:
Mokrai Réka Eszter (Szervetlen és Analitikai Kémia Tanszék)
Web address:
http://www.inc.bme.hu/
Members:
Szervetlen és Analitikai Kémia Tanszék (VBK-IAACHEM)