Journal :   Asian Journal of Research in Chemistry

Volume No. :   7

Issue No. :  4

Year :  2014

Pages :   386-389

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Computational Study of Corrosion Potential of Ciprofloxacin Drug: DFT Approach



Address:   Jeetendra Bhawsar1,2*, P.K. Jain1, Preeti Jain2, Mukta Rani Bhawsar3
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
DOI No:

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 (?E), dipole moment (ยต), 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.
KEYWORDS:
Ciprofloxacin; Corrosion; inhibitor; DFT; HOMO; LUMO; Mulliken charges.
Cite:
Jeetendra Bhawsar, P.K. Jain, Preeti Jain, Mukta Rani Bhawsar. Computational Study of Corrosion Potential of Ciprofloxacin Drug: DFT Approach. Asian J. Research Chem. 7(4): April 2014; Page 386-389.
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