Quantum mechanical study of Derivative of Thiadiazole and Quinoxaline molecules using density functional theory

Abstract: Thiadiazole Derivatives are widely employed in the fields of pharmaceutical, agricultural, industrial and polymer chemistry. The electronic and molecular structures of thiadiazoles are of interest because they have similar numbers of valence electrons and similar molecular structures to thiophenes, which are currently used in the manufacture of organic solar cells due to their relatively high hole mobility and good light harvesting properties. For this reason, the electronic properties of 1,3,4-thiadiazole derivatives warrant investigation. In the present work, we investigated IR activity and thermodynamical properties of derivative of thiadiazole.
All calculations were performed by applying the B3LYP/6-311G chemical model in the Gaussian 09W and GaussView software packages.

Keywords: Thiadiazole Derivatives, vibrational spectrum, DFT