Effect of Ring Size on the Corrosion Inhibition Efficiency of Benzofused N-Heterocycles: A Computational Analysis | ||||
| New Valley University Journal of Basic and Applied Sciences | ||||
| Articles in Press, Accepted Manuscript, Available Online from 01 June 2025 | ||||
| Document Type: Original papers | ||||
| DOI: 10.21608/nujbas.2025.375514.1040 | ||||
 View on SCiNiTO | ||||
| Authors | ||||
Ibtesam Mohamed Desoky  1; Mohamed Ismael Mohamed2; Mahmoud Mohamed1; morad El-Hendawy1
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| 1Chemistry Department, Faculty of Science, New Valley University, Kharga, Egypt | ||||
| 2Chemistry Department, Faculty of Science, Sohag University, Sohag, Egypt | ||||
| Abstract | ||||
| This study aims to design and evaluate anti-corrosive organic molecules through a combined approach utilizing density functional theory (DFT) calculations and Monte Carlo (MC) simulations. The research focuses on investigating the impact of ring size in benzofused N-heterocycles (BFNHs) on their corrosion inhibition efficiency for the Fe (110) surface in an acidic medium. Four benzo-fused heterocycles were systematically examined using the B3LYP/6-311++G(d,p) model chemistry to compute quantum chemical descriptors, as well as to analyze the geometric and electronic structures of the isolated molecules. Additionally, MC simulations were employed to explore the adsorption behavior of these molecules on the iron surface, identifying the most stable configurations and interaction mechanisms. The study also highlights the efficacy of the Ortiz method for accurately predicting ionization potential (IP) and electron affinity (EA), providing a reliable approach for evaluating the electronic properties of corrosion inhibitors. This work contributes to the development of advanced anti-corrosive materials by offering insights into the relationship between molecular structure and inhibition performance. | ||||
| Keywords | ||||
| Benzofused N-heterocycles; DFT; MC simulation; corrosion inhibitor; Ortiz: Adiabatic | ||||
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