Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition

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