Literature DB >> 19225815

Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics.

Nnabuk O Eddy1, Udo J Ibok, Eno E Ebenso, Ahmed El Nemr, El Sayed H El Ashry.   

Abstract

The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (E (HOMO) and E (LUMO)), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.

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Year:  2009        PMID： 19225815     DOI： 10.1007/s00894-009-0472-7

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  2 in total

1.  Quantum-Chemical Descriptors in QSAR/QSPR Studies.

Authors:  Mati Karelson; Victor S. Lobanov; Alan R. Katritzky
Journal:  Chem Rev       Date:  1996-05-09       Impact factor: 60.622

2.  DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors.

Authors:  Hengliang Wang; Xueye Wang; Hanlu Wang; Ling Wang; Aihong Liu
Journal:  J Mol Model       Date:  2006-09-07       Impact factor: 1.810
  2 in total
  6 in total

1.  Quantum chemical studies on the inhibition potentials of some Penicillin compounds for the corrosion of mild steel in 0.1 M HCl.

Authors:  Nnabuk Okon Eddy; Eno E Ebenso
Journal:  J Mol Model       Date:  2010-01-29       Impact factor: 1.810

2.  Quantitative structure activity relationships of some pyridine derivatives as corrosion inhibitors of steel in acidic medium.

Authors:  El Sayed H El Ashry; Ahmed El Nemr; Safaa Ragab
Journal:  J Mol Model       Date:  2011-06-22       Impact factor: 1.810

3.  Theoretical and experimental studies on the inhibition potentials of aromatic oxaldehydes for the corrosion of mild steel in 0.1 M HCl.

Authors:  Nnabuk Okon Eddy; Benedict I Ita
Journal:  J Mol Model       Date:  2010-06-04       Impact factor: 1.810

4.  QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl.

Authors:  Nnabuk O Eddy; Benedict I Ita
Journal:  J Mol Model       Date:  2010-05-14       Impact factor: 1.810

5.  Adsorption and quantum chemical studies on the inhibition potentials of some thiosemicarbazides for the corrosion of mild steel in acidic medium.

Authors:  Eno E Ebenso; David A Isabirye; Nnabuk O Eddy
Journal:  Int J Mol Sci       Date:  2010-06-15       Impact factor: 5.923

6.  [4-(3-Amino-4-mehoxy-5-methylphenyl)-1-oxo-1H-phthalaz-2-yl] acetic acid hydrazide and its synergetic effect with KI as a novel inhibitor for low carbon steel corrosion in 0.5 M H2SO4.

Authors:  Rokaia Safwat Abdullah; Nehal A Barghout; Sahar S A El-Sakka; Mohamed H Soliman; Maher A El-Hashash; Safaa Ragab; Ahmed El Nemr
Journal:  Sci Rep       Date:  2022-09-15       Impact factor: 4.996
  6 in total

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