《Understanding the Influence of Electron-Donating and Electron-Withdrawing Substituents on the Anticorrosive Properties of Imidazole: A Quantum-Chemical Approach》 was written by Al-Saadi, Abdulaziz A.. Name: 1H-Imidazol-2-amine And the article was included in Arabian Journal for Science and Engineering in 2020. The article conveys some information:
The nature and position of electron-donating and electron-withdrawing substituents are believed to play a major role on the corrosion inhibition properties in small organic mols. In this study, the substituent effect on the imidazoles anticorrosive properties has been explored theor. using the d. functional theory performed at the B3LYP/6-311++G(d,p) level. A wide spectrum of substituents including NH2, COOH, I, Br, Cl, F, CN, F, OH, OCH3, NO2, C6H5 and SH groups has been explored in the aqueous medium, and the different possible substitution positions have been investigated. Frontier MOs and quantum-chem. reactivity descriptors were calculated for the neutral and protonated forms of imidazole derivative While the energy gaps, electronegativity and global hardness values showed a very good agreement with the corrosion inhibition performance reported from previous exptl. work for imidazoles, the electrophilicity and mol. volume parameters were found less consistent. This study concluded that the amino and nitro groups, in particular those at C2 and C4 positions, exhibit prominent corrosion inhibition performance. The electron-releasing Ph and methoxy substituents could also play a potential role in enhancing the anticorrosive properties of imidazole. The experimental process involved the reaction of 1H-Imidazol-2-amine(cas: 7720-39-0Name: 1H-Imidazol-2-amine)
1H-Imidazol-2-amine(cas: 7720-39-0) belongs to anime. Amines have a free lone pair with which they can coordinate to metal centers. Amine–metal bonds are weaker because amines are incapable of backbonding, but they are still important for sensing applications.While stronger than hydrogen bonds, amine–metal bonds are still weaker than both covalent and ionic bonds.Name: 1H-Imidazol-2-amine
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem