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Journal of Molecular Modeling

, Volume 17, Issue 2, pp 359–376 | Cite as

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

  • Nnabuk O. EddyEmail author
  • Benedict I. Ita
Original Paper

Abstract

Experimental aspects of the inhibition of the corrosion of mild steel in HCl solutions by some carbozones were studied using gravimetric, thermometric and gasometric methods, while a theoretical study was carried out using density functional theory, a quantitative structure–activity relation, and quantum chemical principles. The results obtained indicated that the studied carbozones are good adsorption inhibitors for the corrosion of mild steel in HCl. The inhibition efficiencies of the studied carbozones were found to increase with increasing concentration of the respective inhibitor. A strong correlation was found between the average inhibition efficiency and some quantum chemical parameters, and also between the experimental and theoretical inhibition efficiencies (obtained from the quantitative structure–activity relation).

Keywords

Corrosion Inhibition Carbozones Experimental and theoretical studies 

Abbreviations

χ

Electronegativity

η

Global hardness

ΔE

Energy gap (i.e. ELUMO – EHOMO)

µ

Dipole moment

σ

Chemical potential

C–C

Core–core repulsion energy

Cosmo

Conductor-like screening model

CosA

Cosmo area

CosV

Cosmo volume

DFT

Density functional theory

EA

Electron affinity

EE

Electronic energy of a molecule

EHOMO

Energy of the highest occupied molecular orbital

ELUMO

Energy of the lowest unoccupied molecular orbital

E(N−1)

Ground state energy of the system with N−1 electrons

E(N )

Ground state energy of the system with N electrons

E(N +1)

Ground state energy of the system with N+1 electrons

f+

Fukui function for the nucleophile

f

Fukui function for the electrophile

S

Global softness

S+

Global softness for the nucleophile

S

Global softness for the electrophile

IP

Ionization potential

q

Mulliken charge

Qads

Heat of adsorption

QSAR

Quantitative structure activity relation

R

Gas constant

TE

Total energy of the molecule

AM1

Austin model 1

PM3

Parametric method number 3

PM6

Parametric method number 6

RM1

Recife model

MNDO

Modified neglect of diatomic overlap

Notes

Acknowledgments

The authors are grateful to Dr. Stanislav R. Stoyanov of the National Institute for Nanotechnology, Alberta, Canada, for his lead in computational chemistry.

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Department of ChemistryAhmadu Bello UniversityZariaNigeria
  2. 2.Department of ChemistryUniversity of CalabarCalabarNigeria

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