Organic molecules are the proficient materials which have been used in Organic field effect transistors and organic thin film transistors. Among the extensive range of ET materials reported in the literatures, the materials based on oxadiazole were supposed to be among the most effective ones. This book deals with Density Functional Theory (DFT) which is well suited to explore the properties of the conjugated -electron systems. We report the ground-state geometry optimizations of newly designed oxadiazole based oligomers using the DFT method with B3LYP functional and 6-31G** basis set. The relevant absorption spectra computed at the TD-B3LYP/6-31G** level of theory. The electronic, photophysical and charge transfer properties have been discussed in detail. The effect of electron deactivating group at different positions has been investigated and discussed."

This book describes the synthesis and characterization using proton-NMR, IR, CHNS analyzer, single crystal X-ray diffractometer and quantum chemical studies of novel derivatives of 5-aminotetrazole. The reactions involving acid chlorides were performed in inert atmosphere. The reactions with sulfonyl chlorides gave products with cleaved tetrazole ring structure. In 1H NMR spectrums, aromatic protons were observed at 7.4-7.9 ppm in all derivatives. The density functional theory has been used to investigate the geometric and electronic properties of all the compounds. The B3LYP/6-311G** level of theory was found better than the B3LYP/6-31G** level of theory to reproduce the experimental data. The HOMOs and LUMOs of all the compounds under study were also calculated.