Langmuir, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 23, 2024

Reliable corrosion inhibition systems are crucial for extending the lifespan of industrial metal structures. Quinolines, with their high adsorption capacity and protective efficiency, promising next-generation inhibitors. However, impact substitutions on coordination iron surfaces requires deeper understanding. Herein, we investigate influence various functional groups behavior three 2-amino-4-arylquinoline-3-carbonitriles (AACs) using first-principles density theory calculations. Results reveal that nitrophenyl hydroxyphenyl significantly enhance strength AACs Fe(110) surface, facilitated by donor–acceptor interactions. Neutral molecules were more stable than protonated counterparts. Key results show strong energies, values ranging from −2.005 to −1.809 eV AACs, along significant electron gains across carbon atoms as indicated Bader charge analysis. These interactions result in notable redistribution bond formation, shown projected states difference iso-surfaces. Furthermore, localization function analysis indicates van der Waals interactions, influenced multiple nitrogen atoms, play a role stabilizing adsorbed molecules. Stronger through donation retro-donation mechanisms suggests enhanced protection efficiency these substituted quinolines. The conductor-like screening model real solvents provides complementary insights into solvation characteristics. Overall, findings demonstrate specific arylquinoline-3-carbonitriles surfaces.

Language: Английский