Pyrene based molecule has been synthesized through the reaction of pyrene-1-carboxaldehyde and 4- phenylthiosemicarbazide in this research. The pyrene based molecule showed specific optical properties such as absorption and emission changes after mixing with fluoride in DMSO. The phenomenon is induced by the interaction of the molecule and fluoride. This interaction may affect to electron distributions and potential energy levels. In this regard, synthesized pyrene based molecule has been investigated for its electron distributions and HOMO/LUMO energy levels depending on interaction with fluoride. The absorption measurement, cyclicvoltammograms and computational method were investigated to calculate and compare energy potential levels.