Akademik Veri Yönetim Sistemi
Chemical Papers, 2026 (SCI-Expanded, Scopus)
Three newly synthesized alkylaminophenol derivatives (4a–4c) were subjected to a comparative quantum-chemical screening analysis to quantify the effect of alkylamine ring size on intrinsic electronic-structure descriptors relevant to corrosion-inhibitor pre-assessment. Gas-phase calculations at the HF, B3LYP, and ωB97X-D/6-311 + + G(d, p) levels were employed to ensure cross-method consistency, while environmentally relevant effects were incorporated at the ωB97X-D level via implicit solvation (SMD, water) and amine protonation to model acidic conditions. Beyond frontier orbital energies, a comprehensive descriptor set was evaluated, including global reactivity indices (ΔE, η, σ, χ, ω, ω⁺, ω⁻) and site-specific reactivity through NPA-based condensed Fukui functions. NBO charge analysis and MEP mapping were used to delineate the dominant heteroatom-centered electronic response regions. The findings are presented as a descriptor-level electronic baseline intended to guide subsequent surface-explicit adsorption simulations and experimental corrosion studies, rather than as direct predictions of inhibition efficiency.