Mariya Dehvari - Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran
Mehdi Shahraki - Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran
Mahdieh Darijani - Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran

Organic compounds containing heteroatoms such as N, O and S have been reported efficientcorrosion inhibitors for metals and alloys [1]. Quantum chemical calculations were performedfor two organic derivatives of thiourea as corrosion inhibitors using the density functionaltheory (DFT) method at the hybrid functional B3LYP level of theory with 6-31+G** basis set[2]. The optimized molecular structures and some electronic properties such as energy of thehighest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital(ELUMO), hardness (η), dipole moment (μ), polarizability (α), electronegativity(χ), globalelectrophilicity index (ω) and the fraction of the transferred electron (ΔN)were calculated anddiscussed [3]. The calculated parameters for inhibitors showed that thiourea 2 has well possiblefor inhibition of corrosion.