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- W2600394240 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<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M1><mml:mrow><mml:msub><mml:mrow><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=normal>H</mml:mi><mml:mi mathvariant=normal>O</mml:mi><mml:mi mathvariant=normal>M</mml:mi><mml:mi mathvariant=normal>O</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>, the energy of the lowest unoccupied molecular orbital<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M2><mml:mrow><mml:msub><mml:mrow><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=normal>L</mml:mi><mml:mi mathvariant=normal>U</mml:mi><mml:mi mathvariant=normal>M</mml:mi><mml:mi mathvariant=normal>O</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>, energy gap<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M3><mml:mi>Δ</mml:mi><mml:msub><mml:mrow><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi>g</mml:mi></mml:mrow></mml:msub></mml:math>, 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<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M4><mml:mo stretchy=false>(</mml:mo><mml:mi>P</mml:mi><mml:mo stretchy=false>)</mml:mo></mml:math>, and hydration energy (<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M5><mml:mrow><mml:msub><mml:mrow><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=normal>H</mml:mi><mml:mi mathvariant=normal>y</mml:mi><mml:mi mathvariant=normal>d</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>)." @default.
- W2600394240 created "2017-04-07" @default.
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- W2600394240 date "2017-01-01" @default.
- W2600394240 modified "2023-09-26" @default.
- W2600394240 title "Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors" @default.
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- W2600394240 doi "https://doi.org/10.1155/2017/8915967" @default.
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