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Asian Journal of Research In Chemistry
Year : 2014, Volume : 7, Issue : 4
First page : ( 386) Last page : ( 389)
Print ISSN : 0974-4169. Online ISSN : 0974-4150.

Computational Study of Corrosion Potential of Ciprofloxacin Drug: DFT Approach

Bhawsar Jeetendra1,2,*, Jain P.K.1, Jain Preeti2, Bhawsar Mukta Rani3

1Department of Chemistry, Government Holkar Science College, Indore, 452001 (M.P.), India

2Department of Chemistry, Medi-Caps Group of Institutions, Indore, 453331 (M.P.), India

3Department of Chemistry, Sri Aurobindo Institute of Technology, Indore, 453111 (M.P.), India

*Corresponding Author E-mail: jitendra.bhawsar@gmail.com

Online published on 28 August, 2014.

Abstract

A theoretical study has been performed on Ciprofloxacin drug using Density functional theory (DFT) and the inhibitive effect of the drug against the corrosion of mild steel in acidic medium is elucidated. The properties most relevant to their potential action as corrosion inhibitor has been calculated: EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ), Total energy (TE) and Mulliken Charges. All calculation has been performed using the GAUSSIAN 03W suite of programs. The inhibitor compound exhibited the highest inhibition efficiency.

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Keywords

Ciprofloxacin, Corrosion, inhibitor, DFT, HOMO, LUMO, Mulliken charges.

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