O. E. Oyeneyin

Structural and Solvent Dependence of the Electronic Properties and Corrosion Inhibitive Potentials of 1,3,4-thiadiazole and Its Substituted Derivatives- A Theoretical Investigation

O. E. Oyeneyin · Physical Science International Journal · 2017

The frontier molecular orbitals (FMOs) are very important for describing chemical reactivity and understanding the static molecular reactivity. The HOMO and LUMO energies of 1,3,4-thiadiazole and its substituted derivatives were calculated using the hybrid B3LYP method with a lar...