Physico-Chemical nanomaterials science
Quantum Chemical Assessment and DFT Study of Some Benzothiazole Derivatives as Corrosion Inhibitor
Bhawsar J., Jain P.
Department of Chemistry Medi-Caps University, Rau-453331, Indore, (M.P.) India. 
E-mail: jitendra.bhawsar@gmail.com

Benzothiazole derivatives have been widely used in the areas of medicine, agricultural and industrial chemistry[1]. The electronic and molecular structures of  benzothiazole derivatives are of interest because they have hetro atoms which are adsorbed on the metal surface through donate and accept the electrons with corresponding metal atoms. For this reason, the electronic properties were analyzed for each molecule as corrosion inhibitor. In the present work, a theoretical study of some benzothiazole derivatives 1,3-benzothiazol-2-amine (BTA), 6-methyl-1,3-benzothiazol-2-amine (MBTA) and 2-amino-1,3-benzthiazole-6-thiol (TBTA) has been performed using quantum chemical method Density functional theory (DFT) at the B3LYP/6-31G(d) level. 
The inhibitive effect of the compounds against the corrosion of mild steel in acidic medium is elucidated. The efficiencies of corrosion inhibitors and the global chemical reactivity relate to some parameters, such as: The total energy (TE),  dipole moment (μ), highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), the absolute electronegativity (χ), global hardness (η), softness(S), electron affinity (A), ionization potential (I), the fraction of electrons transferred from the inhibitor molecule to the metallic atom (ΔN) and Mulliken Charges were calculated[2,3]. 
All calculation has been performed by considering Density Functional Theory using the GAUSSIAN 03W suite of programs. Results revealed that these three inhibitor molecules show the ability to donate and accept electrons and  exhibited the highest inhibition efficiency. 

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2.	Zarrouk A.,  El-Ouali I., Bouachrine M., Hammouti B., Ramli Y., Essassi E. M., Warad I., Aouniti A., Salghi R., Theoretical approach to the corrosion inhibition efficiency of some quinoxaline derivatives of steel in acid media using the DFT method //Res Chem Intermed, 2013, 39: 1125-1133
3.	Bhawsar J., Jain P., Valladares-Cisneros M.G., Cuevas-Arteaga C. and Bhawsar M.R., Quantum Chemical Assessment of Two Natural Compounds: Vasicine and Vacinone as Green Corrosion Inhibitors//Int. J. Eletrochem. Sci., 2018, 13, 3200-3209