Theoretical Study of Some Cyclic Halogenated Compounds as Corrosion Inhibitors

P Vidhya¹

¹Assistant Professors, Department of Physics, Karpagam Institute of Technology, Coimbatore, India.

Abstract

The molecular structure of Pyridine derivatives ave been investigated by using abinitio Hartree Fock and density Functional Theory(DFT) using standard B3LYP functional and 6-311G(d)and6-311G(d,p) basis sets. Corrosion control can be achieved by many methods, being corrosion inhibitors one of the most effective alternatives for the protection of metallic surfaces against corrosion. A perusal of the literature on corrosion inhibitors reveals that most organic inhibitors employed as corrosion inhibitors contain nitrogen, oxygen, sulphur and/or aromatic ring in their molecular structure. The aim of this paper is to extend these investigations in order to discuss the relationship between quantum chemical calculations and experimental inhibition efficiencies of the inhibitors by determining the quantum chemical parameters such as the energies of highest occupied molecular orbital (EHOMO) and the lowest unoccupied molecular orbital (ELUMO), the energy difference (∧E) between EHOMO and ELUMO and dipole moment (µ). The chemical structures of the compounds studied are given in Figure. The optimized molecular structures of the studied molecules using hybrid DFT functional (B3LYP/6-31G*) and the calculated quantum chemical indices EHOMO, ELUMO ∧E and dipole moment (µ) are given in table 1, 2, 3. The atomic charge values were obtained by the Mulliken population analysis. Table 4 & 5 presents Mulliken charges of the selected atoms of the compounds studied.

Keywords

• Pyridine derivatives, Quantum chemical parameters, Mullikan atomic charges

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Cite this Article as Follows

P Vidhya. "Theoretical Study of Some Cyclic Halogenated Compounds as Corrosion Inhibitors" International Conference on Systems, Science, Control, Communication, Engineering and Technology (2016): 346-349. Print.