Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity
Inhibitors based on nitrogen heteroatoms have been shown to be one of the effective chemicals in inhibiting metal corrosion. This study was carried out with the density functional theory (DFT), using different levels of calculation. Several proposals were evaluated to estimate the energy levels of t...
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| Hauptverfasser: | , , , |
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| Format: | info:eu-repo/semantics/article |
| Sprache: | spa |
| Veröffentlicht: |
Universidad Autónoma de Baja California
2019
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| Schlagworte: | |
| Online Zugang: | https://recit.uabc.mx/index.php/revista/article/view/ocm1 |
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| Zusammenfassung: | Inhibitors based on nitrogen heteroatoms have been shown to be one of the effective chemicals in inhibiting metal corrosion. This study was carried out with the density functional theory (DFT), using different levels of calculation. Several proposals were evaluated to estimate the energy levels of the frontier molecular orbitals (HOMO-LUMO) and their isodensity. These parameters were considered to determine the nucleophilic and electrophilic part of the molecules. Finally, an analysis of the chemical reactivity parameters was carried out with electronic affinity, ionization potential, chemical hardness and electrophilicity index; the objective was to determine the effect about chemical hardness by changing the position of the substituents. |
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