Corrosion damages all materials, necessitating replacement and inspection related expenses. Thus, the demand has increased for new corrosion inhibitor materials. The ratios of corrosion inhibition of materials are different, but organic compounds have high efficiency in aqueous corrosion inhibition for various alloys and metals. This efficiency can increase in the presence of O, N and S. The molecule provides great inhibition with the presence of both S and N atoms in the same compound. This paper investigates the 1, 3, 4-thiadiazole molecule and electronic structure of several organic compounds such as R1 and R2 which consist of different substituent groups. They were united to the ring of 1, 3, 4-thiadiazole to provide nine different derivatives. Quantum computations (density functional theory, DFT) at 6-311G++ (d, p) basis set and Becke’s three parameters hybrid (B3LYP) level were performed using Gaussian program. The purpose of this study is to determine the chemical behaviour of several heterocyclic organic compounds and to understand the process of the corrosion inhibition.

One of the most important factors in life today is energy and how to get it. Different methods are used to develop low-cost, high-performance materials for electrical devices such as solar cells. In this paper, some properties of three polymer materials are investigated. Through the use of UV-visible spectrum, we have been able to discover several properties that help determine the level of materials in terms of electrical and electronic devices. Based on Gaussian 09 software, and geometries of all the studied polymers compounds were fully optimized and established on density functional theory with functional B3LYP, which has evolved very favored in current decades. Several quantum chemical properties were investigated and compared with other polymer properties, such as stiffness, flexibility, electronegativity, bandgap energy, ionization potential, chemical potential, electron back donation and electron transport