DFT Calculations for Corrosion Inhibition of Ferrous  Alloys by Pyrazolopyrimidine Derivatives

Wazzan, Nuha; Mahgoub, F. M.

doi:10.4236/ojpc.2014.41002

Cited by 44 publications

(21 citation statements)

References 42 publications

(36 reference statements)

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“…It was found that for DN > 0 case, the electron is transferred from inhibitor to metal and, vice versa, if DN < 0. [81][82][83]85 Our results (Table 4) show that, the positive values of DN on all iron planes (100), (110) and (111) are more positive for AEM2 (1.679, 2.879 and 1.640) than AEM1 (1.609, 2.852, 1.568). These results suggest the higherability of AEM2 to give electrons to the iron surface than AEM1.…”

Section: Theoretical Studiesmentioning

confidence: 73%

Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental studies

et al. 2019

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Section: Theoretical Studiesmentioning

confidence: 73%

Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental studies

et al. 2019

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“…This process leads to formation of the feedback bond. Thus ELUMO indicates the ability of an inhibitor to accept electrons from the metal ion which would definitely improve the adsorption and inhibition efficiency of the inhibiting molecule on the metal surface [30]. The ELUMO for M1-M4 follow the order: M3M1M2M4, indicating that the M3 has a better tendency to accept electrons from the corresponding the metal ion.…”

Section: Resultsmentioning

confidence: 97%

Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory

et al. 2020

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In this work, the potential of corrosion inhibition of four chloroquine derivatives; N 4-(7-Chloroquinolin-8-ol-4-yl)-N 1 ,N 1-diethylpentane-1,4 diamine (M2), N 4-(7-Chloroquinolin-8-amino-4-yl)-N 1 ,N 1-diethylpentane-1,4 diamine (M3) and N 4-(5-bromo-7-Chloroquinolin-8-amino-4-yl)-N 1 ,N 1-diethylpentane-1,4-diamine (M4) were investigated. Their chemical descriptors which include molecular volume, softness, chemical hardness, electronegativity, fraction (ΔN) and electrophilicity index (ω) dipole moments, surface of the molecule, and electronic parameters which include the EHOMO (the highest occupied molecular orbital of energy); ELUMO (lowest unoccupied molecular orbitals of energy) and energy gap (ELUMO-EHOMO) were calculated using the DFT/B3LYP/6-311 G approach. The results revealed an established correlation between the electronic structures and the quantum parameters of the studied molecules together with their inhibition efficiency toward corrosion process. Also chloroquine derivatives with-NH3 substituent: M3 and M4 were predicted to have enhanced inhibition efficiency.

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“…The inhibition efficiency of these derivatives acquired quantum chemically increases with the increase in EHOMO, and decrease in ELUMO and energy gap ΔEL−H. Tolyl has the highest inhibition efficiency because it had the highest HOMO energy [93].…”

Section: Synthesis Of 5-tolyl-2-phenylpyrazolo[15c]pyrimidine-7(6h)tmentioning

confidence: 99%

Reviewing of Synthesis and Computational Studies of Pyrazolo Pyrimidine Derivatives

Mohamed

Ahmed

2019

J. Chem. Rev.

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In this review we synthesized and conducted a computational studies on Pyrazolo pyrimidine's derivatives that were carried out through density functional theory level utilizing HF/6−311+G**and B3LYP/6−311+G**. Charge transfer occured through molecule was shown by the calculation of HOMO and LUMO energies. The electric dipole moment values (l) of the molecule were counted calculations of DFT. Some geometrical and structural parameters such as total energies (E), relative energies (DE), (bond length in Å, angles in degree), energy gap, relative Gibbs free energy, dipole moment, and molecular electrostatic potentials (MEP) were studied.

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DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives

Abstract: ABSTRACT

Cited by 44 publications

References 42 publications

Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental studies

Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental studies

Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory

Reviewing of Synthesis and Computational Studies of Pyrazolo Pyrimidine Derivatives

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