Al-Saadi, Abdulaziz A. published the artcileUnderstanding the Influence of Electron-Donating and Electron-Withdrawing Substituents on the Anticorrosive Properties of Imidazole: A Quantum-Chemical Approach, Category: imidazoles-derivatives, the main research area is imidazole substituent effect protonation mol structure HOMO LUMO.
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.
Arabian Journal for Science and Engineering published new progress about Atomic charge. 30086-17-0 belongs to class imidazoles-derivatives, name is 5-Fluoro-1H-imidazole, and the molecular formula is C3H3FN2, Category: imidazoles-derivatives.
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem