semiempirical theoretical studies of 1,3-benzodioxole derivatives as corrosion inhibitors

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2017
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Abstract
The efficiency of 1,3-benzodioxole derivatives as corrosion inhibitors is theoretically studied using quantum chemical calculation and Quantitative Structure Activity Relationship (QSAR). Different semiempirical methods (AM1, PM3, MNDO, MINDO/3, and INDO) are applied in order to determine the relationship between molecular structure and their corrosion protection efficiencies. Different quantum parameters are obtained as the energy of highest occupied molecular orbital EHOMO, the energy of the lowest unoccupied molecular orbital ELUMO, energy gap ΔEg, dipole moment μ, and Mulliken charge on the atom. QSAR approach is applied to elucidate some important parameters as the hydrophobicity (Log P), surface area (S.A), polarization (P), and hydration energy (EHyd).
Reference Key
el-shamy2017internationalsemiempirical Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Omnia A. A. El-Shamy
Journal Food chemistry
Year 2017
DOI
10.1155/2017/8915967
URL
http://dx.doi.org/10.1155/2017/8915967
Keywords
materials of engineering and construction mechanics of materials

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