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Öğe Corrigendum to “Exploring the adsorption characteristics of quinoline derivatives on iron via ab initio DFT simulations and COSMO-RS profiles” [J. Mol. Liq. 415(Part A) (2024) 126326](S0167732224023857)(10.1016/j.molliq.2024.126326)(Elsevier B.V., 2024) Lgaz, Hassane; Kaya, Savas; Aldalbahi, Ali; Lee, Han-seungThe authors regret an oversight in the Acknowledgment section of the published article, specifically omitting the Researchers Supporting Project number from King Saud University, Riyadh, Saudi Arabia. The correct acknowledgment is as follows: Acknowledgments “This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (No. NRF-2018R1A5A1025137). The authors acknowledge King Saud University, Riyadh, Saudi Arabia, for funding this work through Researchers Supporting Project number ( RSP2024R30)”. The authors would like to apologise for any inconvenience caused. © 2024 Elsevier B.V.Öğe Exploring the adsorption characteristics of quinoline derivatives on iron via ab initio DFT simulations and COSMO-RS profiles(Elsevier B.V., 2024) Lgaz, Hassane; Kaya, Savas; Aldalbahi, Ali; Lee, Han-seungQuinoline derivatives have been the subject of extensive research due to their excellent electronic properties and wide range of applications. This study conducts a comprehensive computational examination of the adsorption properties of substituted quinoline derivatives on Fe(110) surfaces. Four specific compounds, namely 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (QN1), 2-amino-7-hydroxy-4-(p-tolyl)-1,4-dihydroquinoline-3-carbonitrile (QN2), 2-amino-7-hydroxy-4-(4-methoxyphenyl)-1,4-dihydroquinoline-3-carbonitrile (QN3), and 2-amino-4-(4-(dimethylamino)phenyl)-7-hydroxy-1,4-dihydroquinoline-3-carbonitrile (QN4) were investigated using first-principles density functional theory (DFT) calculations along with COSMO-RS analysis for solvation properties. Our results revealed that the presence of functional groups significantly influence the adsorption strength on Fe(110) surfaces. Quinoline molecules have adsorbed on the iron surface through complex mechanisms involving physical interactions and charge transfer. Specifically, QN1 and QN4 showed strong physical interactions with iron atoms while QN2 and QN3 exhibited high affinity to coordinate with Fe atoms. The stability of coordinated quinolines was enhanced by a notable charge redistribution and bond formation as observed via projected density of states (PDOS). On the other hand, electron density difference (EDD) and electron localization function (ELF) iso-surfaces highlighted the critical role of van der Waals interactions, predominantly influenced by nitrogen atoms, in stabilizing the adsorbed molecules. The COSMO-RS analysis elucidated the solvation characteristics, emphasizing the importance of hydrogen bond donor (HBD) and hydrogen bond acceptor (HBA) in the interaction of quinolines with water molecules. Overall, this study provides crucial insights into the molecular mechanisms underlying the corrosion inhibition properties of quinoline derivatives, emphasizing the influence of functional groups and solvation effects on adsorption behavior and stability. © 2024 Elsevier B.V.Öğe Functional Group Effects on the Interfacial Adsorption of Arylquinoline-3-Carbonitriles on Iron: A DFT-D3 Investigation of Surface Interaction Mechanisms(Amer Chemical Soc, 2024) Lgaz, Hassane; Kaya, Savas; Lee, Dong-Eun; Aldalbahi, Ali; Lee, Han-seungReliable corrosion inhibition systems are crucial for extending the lifespan of industrial metal structures. Quinolines, with their high adsorption capacity and protective efficiency, are promising next-generation inhibitors. However, the impact of substitutions on their coordination with iron surfaces requires deeper understanding. Herein, we investigate the influence of various functional groups on the adsorption behavior of three 2-amino-4-arylquinoline-3-carbonitriles (AACs) on iron surfaces using first-principles density functional theory calculations. Results reveal that nitrophenyl and hydroxyphenyl significantly enhance the adsorption strength of AACs on the Fe(110) surface, facilitated by donor-acceptor interactions. Neutral molecules were more stable than their protonated counterparts. Key results show strong adsorption energies, with values ranging from -2.005 to -1.809 eV for the AACs, along with significant electron gains across carbon atoms as indicated by Bader charge analysis. These strong interactions result in notable charge redistribution and bond formation, as shown by projected density of states and electron density difference iso-surfaces. Furthermore, electron localization function analysis indicates that van der Waals interactions, influenced by multiple nitrogen atoms, play a crucial role in stabilizing the adsorbed molecules. Stronger adsorption through electron donation and retro-donation mechanisms suggests enhanced corrosion protection efficiency of these substituted quinolines. The conductor-like screening model for real solvents analysis provides complementary insights into the solvation characteristics. Overall, the findings demonstrate the specific role functional groups play in the coordination of arylquinoline-3-carbonitriles with iron surfaces.Öğe Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations(Mdpi, 2023) Lgaz, Hassane; Lee, Han-seung; Kaya, Savas; Salghi, Rachid; Ibrahim, Sobhy M.; Chafiq, Maryam; Bazzi, LahcenThe development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. The computational assessment of organic corrosion inhibitors' performance is a crucial step towards the design of new task-specific materials. Herein, the electronic features, adsorption characteristics and bonding mechanisms of two pyridine oximes, namely 2-pyridylaldoxime (2POH) and 3-pyridylaldoxime (3POH), with the iron surface were investigated using molecular dynamics (MD), and self-consistent-charge density-functional tight-binding (SCC-DFTB) simulations. SCC-DFTB simulations revealed that the 3POH molecule can form covalent bonds with iron atoms in its neutral and protonated states, while the 2POH molecule can only bond with iron through its protonated form, resulting in interaction energies of -2.534, -2.007, -1.897, and -0.007 eV for 3POH, 3POH(+), 2POH(+), and 2POH, respectively. Projected density of states (PDOSs) analysis of pyridines-Fe(110) interactions indicated that pyridine molecules were chemically adsorbed on the iron surface. Quantum chemical calculations (QCCs) revealed that the energy gap and Hard and Soft Acids and Bases (HSAB) principles were efficient in predicting the bonding trend of the molecules investigated with an iron surface. 3POH had the lowest energy gap of 1.706 eV, followed by 3POH(+) (2.806 eV), 2POH(+) (3.121 eV), and 2POH (3.431 eV). In the presence of a simulated solution, MD simulation showed that the neutral and protonated forms of molecules exhibited a parallel adsorption mode on an iron surface. The excellent adsorption properties and corrosion inhibition performance of 3POH may be attributed to its low stability compared to 2POH molecules.
