ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Cross-method electronic descriptor analysis of alkylaminophenols under solvent and protonation effects: implications for corrosion inhibition

Yeliz Ulaş and Mehmet Avcı

Faculty of Arts and Sciences, Department of Chemistry, Bursa Uludag University, Bursa, Turkey

E-mail: yelizulas@uludag.edu.tr

Received: 27 January 2026  Accepted: 18 April 2026

Abstract:

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.

Keywords: Alkylaminophenols; Theoretical corrosion inhibition; Quantum chemical descriptors; Condensed Fukui functions; SMD solvation; ωB97X-D

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-026-04925-z

Chemical Papers 80 (8) 8915–8923 (2026)