DFT studies of α-diimines adsorption over Fen surface (n=1, 4, 9 and 14) as a model for metal surface coating

Camacho, Ruth; Montiel, E.; Jayanthi, N.; Thangarasu, Pandiyan; Cruz, Javier

doi:10.1016/j.cplett.2009.12.016

Cited by 30 publications

(9 citation statements)

References 36 publications

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“…As for nucleophilic attack index f i ð r ! Þ þ , the active sites of inhibitor A mainly located on N(6) and C(8), the active sites of inhibitor B mainly located on C(3), N(6), C(8) and S(10), and the active sites of inhibitor C mainly located on C(3), N(6), C(8), S(10) and S (11). As for electrophilic attack f i ð r !…”

Section: Local Molecular Reactivitymentioning

confidence: 99%

Theoretical evaluation of inhibition performance of purine corrosion inhibitors

Yan

Wang

Zhang

et al. 2013

Molecular Simulation

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Inhibition mechanism of three purine compounds, adenine (A), 2-amino-6-thiol-9H-purine (B) and 2,6-dithiol-9H-purine (C), was investigated by quantum chemical calculation and molecular dynamic simulation. The molecular reactivity was studied by quantum chemical calculation, and the distribution of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the energy gap between HOMO and LUMO and the Fukui index were proposed to describe the active sites of molecules, and the inferred inhibition efficiency followed the order of A , B , C. Furthermore, the adsorption behaviour of these three purine molecules on a metal surface was investigated via molecular dynamics simulation. The analysis of adsorption configuration indicated that these three purine molecules adsorbed parallely onto the metal surface, and the inferred inhibition efficiency from interaction energy also followed the order of A , B , C. These inferred inhibition efficiency from theoretical calculation was in good accordance with experimental results. This accordance indicated that our proposed theoretical method might be a feasible approach to assess the inhibition performance of inhibitors. Moreover, our research was helpful to filter the aimed inhibitor and design of the new inhibitor.

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Section: Local Molecular Reactivitymentioning

confidence: 99%

Theoretical evaluation of inhibition performance of purine corrosion inhibitors

Yan

Wang

Zhang

et al. 2013

Molecular Simulation

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“…Scanning electron microscopy (SEM) was studied to investigate the film formed on the metal surface. In addition, DMol 3 numerical DFT were carried out to support the adsorption mechanism with the molecular structure of imidazole derivatives [11][12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Electroanalytical, quantum and surface characterization studies on imidazole derivatives as corrosion inhibitors for aluminum in acidic media

El‐Haddad

Fouda

2015

Journal of Molecular Liquids

105

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“…The results indicate that the inhibition occurs through the adsorption of surfactant molecules on the aluminum surface as well as the inhibition efficiency increases with increasing the inhibitor concentrations, and decreases with raising the temperature. Quantum chemistry calculations have been widely used to evaluate the inhibition performance of corrosion inhibitors, which can quantitatively study the relationship between inhibition efficiency and molecular reactivity [20][21][22]. With this method, the capability of inhibitor molecules to donate or accept electrons can be predicted with analysis of the global reactivity parameters, such as energy gap between HOMO and LUMO, chemical potential, hardness, softness, dipole moment, and electrophilicity index, etc.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Evaluation on the Effect of the Terminal Side Chain of a Polymeric Surfactant on the Inhibition Efficiency of Aluminum Corrosion in Acid Medium

Sayyah¹,

El-Deeb²,

El‐Rehim³

et al. 2014

Port. Electrochim. Acta

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Inhibition effect of poly 3-dodecyloxy aniline polymeric surfactant (PC 12 H) on the corrosion of aluminum in 0.5 M HCl solution was investigated using potentiodynamic polarization technique under different experimental conditions. Inhibition efficiency and thermodynamic functions for dissolution and adsorption of PC 12 H are compared with Poly 3-(dodecyloxy sulfonic acid) aniline (PC 12 SO 3 H) to explain the effect of terminal side chain on the corrosion protection. Data show that the presence of-SO 3 H as a terminal group in PC 12 SO 3 H decreases the inhibition efficiency from 88.7%, in case of PC 12 H, to 55.1% in case of PC 12 SO 3 H. Quantum chemical calculations were performed on PC 12 H and PC 12 SO 3 H to investigate the relationship between the molecular structures and their inhibition efficiencies.

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DFT studies of α-diimines adsorption over Fen surface (n=1, 4, 9 and 14) as a model for metal surface coating

Cited by 30 publications

References 36 publications

Theoretical evaluation of inhibition performance of purine corrosion inhibitors

Theoretical evaluation of inhibition performance of purine corrosion inhibitors

Electroanalytical, quantum and surface characterization studies on imidazole derivatives as corrosion inhibitors for aluminum in acidic media

Experimental and Theoretical Evaluation on the Effect of the Terminal Side Chain of a Polymeric Surfactant on the Inhibition Efficiency of Aluminum Corrosion in Acid Medium

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