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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-seung
The 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.
Designing new donors organic compounds with IDIC core for photovoltaic application
(Elsevier GmbH, 2022) Nebbach, Diae; Agda, Fatima; Lakhlifi, Tahar; Ajana, Mohammed Aziz; Kaya, Savas; Siddique, Farhan; Lgaz, Hassane
To search for high-performance ?-conjugated donor molecules used in organic solar cells with heterojunction, Density Functional Theory (DFT) and TD-DFT using B3LYP/6–31 G(d,p) method were used to design and characterize three donor molecules (A2?A1?D?A1?A2) type derived from IDIC (reference) based on indacinodithiophene. These donor molecules were designed by adding the acceptor groups: 2-methyl benzimidazole forming (D1), 2-methyl benzotriazole forming (D2), 2–1–3 benzothiadiazole forming (D3) to both ends of the reference compound IDIC. Their geometric, optoelectronic properties and quantum chemical parameters were examined. The energy driving force (?ELUMO), the exciton binding energy (EB), the reorganization energy (RE) and the open-circuit voltage (Voc) were also calculated to give a basic insight into the performance of their cells. Because of their wide and red-shifted absorption, low (EB), low (RE) and high (Voc), the findings showed that these materials can be excellent candidates for photovoltaic applications. © 2022 Elsevier GmbH
Development of QSAR-based (MLR/ANN) predictive models for effective design of pyridazine corrosion inhibitors
(Elsevier, 2022) Quadri, Taiwo W.; Olasunkanmi, Lukman O.; Akpan, Ekemini D.; Fayemi, Omolola E.; Lee, Han-Seung; Lgaz, Hassane; Verma, Chandrabhan
Twenty pyridazine derivatives with previously reported experimental data were utilized to develop predictive models for the anticorrosion abilities of pyridazine-based compounds. The models were developed by using quantitative structure-activity relationship (QSAR) as a tool to relate essential molecular descriptors of the pyridazines with their experimental inhibition efficiencies. Chemical descriptors associated with frontier molecular orbitals (FMOs) were obtained using density functional theory (DFT) calculations, while others were obtained from additional calculations effected on Dragon 7 software. Five descriptors together with concentrations of the pyridazine inhibitors were used to develop the multiple linear regression (MLR) and artificial neural network (ANN) models. The optimal ANN model yielded the best results with 111.5910, 10.5637 and 10.2362 for MSE, RMSE and MAPE respectively. The results revealed that ANN gave better results than MLR model. The proposed models suggested that the adsorption of pyridazine derivatives is dependent on the five descriptors.Five pyridazine compounds were theoretically designed.
Effects of heat treatment on the corrosion behavior and mechanical properties of aluminum alloy 2024
(Elsevier, 2023) El Garchani, Fatima Ezzohra; Lgaz, Hassane; Kaya, Savas; Lee, Han-Seung; Ibrahim, Sobhy M.; Chafiq, Maryam; Ko, Young Gun
Aluminum alloy, specifically 2024, is extensively utilized in the automotive and aerospace industries due to its light weight and superior mechanical properties. This study explores the corrosion behavior and mechanical characteristics of this alloy following quenching and aging heat treatments. Accelerated corrosion tests involved immersing samples in a salt spray chamber with a 5% NaCl solution, maintained at a temperature of 40 degrees C with a neutral pH. The alloy's microstructure and corrosion behavior were examined before and after the corrosion test, which included a heat treatment at 495 degrees C and aging for five days. Multiple tests, such as Vickers microhardness, optical microscopy, scanning electron microscopy (SEM), and tensile tests were performed. The surface characteristics, specifically the refined microstructure and residual stresses, were analyzed and their impact on localized corrosion was evaluated. The maximum strength value rose from 411 MPa to 512 MPa, and elongation increased correspondingly. Concerning corrosion sensitivity, a reduction was observed in the following order: AA2024-T3 (natural condition), AA2024-T3 (tempered condition), and AA2024-T3 (aged condition). The aged treatment appeared to enhance corrosion resistance, potentially due to the minimized size of corrosion products observed post-etching in various regions. (c) 2023 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
Experimental and theoretical explorations of S-alkylated mercaptobenzimidazole derivatives for use as corrosion inhibitors for carbon steel in HCl
(Elsevier, 2021) Damej, M.; Benmessaoud, M.; Zehra, S.; Kaya, S.; Lgaz, Hassane; Molhi, A.; Labjar, N.
Two mercaptobenzimidazole derivatives, namely the 1H-benzimidazol-2-thioyl hexane (MBI-C-6) and the 1H-benzimidazol-2-thioyl dodecane (MBI-C-12) were synthesized. The corrosion inhibiting potential of both compounds was studied in HCl solution (1.0 M HCl) for carbon steel. The investigation was conducted using gravimetric, electrochemical, Density Functional Theory (DFT), and molecular dynamics (MD) assessment methods. The carbon steel surfaces with or without the MBI-C-6 and MBI-C-12 were also assessed employing a Scanning Electron Microscope (SEM). The findings showed a high inhibition efficiency for both MBI-C-6 and MBI-C-12 at low concentrations, reaching 90% and 95.7% for MBI-C6 and MBI-C-12 at 10(-3) mol/L, respectively. Impedance results showed that the polarization resistance was greatly increased, from an initial value for the CS (in blank) of 12 up to 241 Omega cm(2) for the inhibited solution (1.0 mol/L HCl with 10(-3) mol/L of MBI-C-12). Tested compounds inhibited CS corrosion through a physical-chemical adsorption mechanism that followed Langmuir adsorption isotherm model with a change in the free energy of adsorption from -35.97 to -38.63 kJ/mol. DFT calculations and MD simulations were used to check the effect of the molecular structure of MBI-C-6 and MBI-C-12 on their reactivity and, on the other hand, to explain their adsorption mode on themetal surface. By scanning electron microscopy (SEM), the adequate protection of carbon steel by the usage of MBI-C-6 and MBI-C-12 in 1.0 M HCl was confirmed. All the outcomes from experimental findings and theoretical calculations were in line. (C) 2021 Elsevier B.V. All rights reserved.
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-seung
Quinoline 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.
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-seung
Reliable 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.
Molecular modelling of compounds used for corrosion inhibition studies: a review
(Royal Soc Chemistry, 2021) Ebenso, Eno E.; Verma, Chandrabhan; Olasunkanmi, Lukman O.; Akpan, Ekemini D.; Verma, Dakeshwar Kumar; Lgaz, Hassane; Guo, Lei
Molecular modelling of organic compounds using computational software has emerged as a powerful approach for theoretical determination of the corrosion inhibition potential of organic compounds. Some of the common techniques involved in the theoretical studies of corrosion inhibition potential and mechanisms include density functional theory (DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations, and artificial neural network (ANN) and quantitative structure-activity relationship (QSAR) modeling. Using computational modelling, the chemical reactivity and corrosion inhibition activities of organic compounds can be explained. The modelling can be regarded as a time-saving and eco-friendly approach for screening organic compounds for corrosion inhibition potential before their wet laboratory synthesis would be carried out. Another advantage of computational modelling is that molecular sites responsible for interactions with metallic surfaces (active sites or adsorption sites) and the orientation of organic compounds can be easily predicted. Using different theoretical descriptors/parameters, the inhibition effectiveness and nature of the metal-inhibitor interactions can also be predicted. The present review article is a collection of major advancements in the field of computational modelling for the design and testing of the corrosion inhibition effectiveness of organic corrosion inhibitors.
Multilayer perceptron neural network-based QSAR models for the assessment and prediction of corrosion inhibition performances of ionic liquids
(Elsevier, 2022) Quadri, Taiwo W.; Olasunkanmi, Lukman O.; Fayemi, Omolola E.; Akpan, Ekemini D.; Lee, Han Seung; Lgaz, Hassane; Verma, Chandrabhan
The present study reports the quantum chemical studies and quantitative structure activity relationship (QSAR) modeling of thirty ionic liquids utilized as chemical additives to repress mild steel degradation in 1.0 M HCl. Five molecular descriptors obtained from standardization of calculated descriptors together with the inhibitor con-centration were employed in model building. Multiple linear regression (MLR) and multilayer perceptron neural network (MLPNN) modeling were utilized in model construction. The optimal MLPNN model was developed using a network architecture of 6-3-5-1 with Levenberg-Marquardt as the learning algorithm. The model yielded an MSE of 29.9242, RMSE of 5.4703, MAD of 4.9628, MAPE of 5.7809, rMBE of 0.1202 and CoV of 0.0052. The MLPNN model displayed better predictive performance than the MLR model. Furthermore, developed models were applied to forecast the inhibition efficiencies of five novel ionic liquids. The theoretical inhibitors were found to be effective inhibitors of steel corrosion, showing over 80% inhibition efficiency.
Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N?-[(E)-thiophen-2-ylmethylidene]benzohydrazide
(Elsevier, 2020) Albayati, Mustafa R.; Kansiz, Sevgi; Dege, Necmi; Kaya, Savas; Marzouki, Riadh; Lgaz, Hassane; Salghi, Rachid
Hydrazones are an important class of organic compounds, which exhibit large pharmacological applications. Hydrazones have long been used for the synthesis of a wide range of useful heterocyclic compounds due to their reactivity toward electrophiles and nucleophiles. Herein, a hydrazone derivative, 2-[(2,3-dimethylphenyl)amino]-N'-[(E)-thiophen-2-ylmethylidene]benzohydrazide, noted C20H19N3OS was synthesized and its three-dimensional structure was determined by X-ray crystallography. Structural characterization by X-ray crystallography was supported by Density Functional Theory (DFT) calculations. Intermolecular interactions in the crystal network were determined using Hirshfeld surface analyses. The optimized geometry, global reactivity descriptors, Natural Bond Orbital (NBO) analysis, and HOMO-LUMO orbitals of the molecule were computed using the DFT-B3LYP method and 6-311++G (d,p) basis set. C20H19N3OS has a monoclinic system and P2(1)/c space group with parameters a = 13.9774 (13) angstrom, b = 16.3851 (16) angstrom, c = 8.2101 (8) angstrom, beta = 105.429 (7)degrees and Z = 4. C20H19N3OS forms an S (6) ring motif with an intramolecular N-H center dot center dot center dot O hydrogen bond. In the crystal, the molecule chains along the c-axis direction are linked by C-H center dot center dot center dot O hydrogen bond. Atomic charges were predicted using the Mulliken population and the NBO theory. The molecular electrostatic potential (MEP) picture was drawn using the same level of theory to visualize the chemical reactivity and charge distribution on the molecule. The local reactivity was examined by determining the Fukui functions and dual descriptor indices. (c) 2019 Elsevier B.V. All rights reserved.
Synthesis, experimental and theoretical characterization of (E)-2-((2,3-dimethylphenyl)amino)-N?-(furan-2-ylmethylene) benzohydrazide
(Elsevier, 2020) Albayati, Mustafa R.; Kansiz, Sevgi; Lgaz, Hassane; Kaya, Savas; Dege, Necmi; Ali, Ismat H.; Salghi, Rachid
Hydrazone derivatives have drawn much attention because of their large pharmacological applications. In the present work, the compound (E)-2-((2,3-dimethylphenyl)amino)-N'-(furan-2-ylmethylene)benzohydrazide, noted C20H19N3O2 was synthesized, and its 3D structure was determined by X-ray crystallography. Structural characterization by X-ray crystallography was supported by Density Functional Theory (DFT) and Hartree Fock (HF) calculations. Intermolecular interactions in the crystal network were determined using Hirshfeld surface analyses. The optimized geometry, global reactivity descriptors, Natural Bond Orbital (NBO) analysis, and HOMO-LUMO of the molecule were computed using the DFTB3LYP method and 6-311++G (d,p) basis set. The C20H19N3O2 has a monoclinic system and P2(1)/c space group with parameters a = 13.8181 (10) angstrom, b = 16.1969 (10) angstrom, c = 8.1285 (7) angstrom, b = 104.546 (6)degrees and Z = 4. It forms an S(6) ring motif with an intramolecular NdH center dot center dot center dot O hydrogen bond. Hirshfeld surface analysis and 2D fingerprint plots signify meaningful interactions in crystal packing [H center dot center dot center dot H (47.2%), C center dot center dot center dot H/ H center dot center dot center dot C (29%), and O center dot center dot center dot H/H center dot center dot center dot O (13.3%) contacts]. Atomic charges were predicted using the Mulliken population and the NBO theory. The molecular electrostatic potential (MEP) picture was drawn using the same level of theory to visualize the chemical reactivity and charge distribution on the molecule. The local reactivity was examined by determining the Fukui functions and dual descriptor indices. (C) 2020 Elsevier B.V. All rights reserved.
Theoretical insights about inhibition efficiencies of some 8-Hydroxyqionoline derivatives against the corrosion of mild steel
(Taylor & Francis Ltd, 2020) Ozbakir Isin, Dilara; Karakus, Nihat; Lgaz, Hassane; Kaya, Savas; Chung, Iii-Min
In the present study, we theoretically analysed the corrosion inhibition performances of some novel 8-Hydroxyqionoline derivatives, namely 5-(((2-hydroxyethyl) thio) methyl) quinolin-8-ol (Q-OH) and 5-(((2-aminoethyl) thio) methyl) quinolin-8-ol (Q-NH2) against the corrosion of mild steel. In the section about DFT and HF calculations of the study, quantum chemical descriptors like frontier orbital energies, HOMO-LUMO energy gap, chemical hardness, electronegativity, softness, chemical potential, electrophilicity, nucleophilicity, proton affinity, electrons transferred from inhibitor to metal surface, electron-donating power, electron-accepting power, dipole moment, polarisability regarding protonated and neutral forms of the mentioned molecules were calculated and commented. In the section including the use of Molecular Dynamics Simulation approach of the analysis, adsorption behaviours of studied organic molecules on Fe (110) surface were investigated. To detect the power of the interactions between novel 8-Hydroxyqionoline derivatives and the mentioned metal surface, adsorption energy and binding energy values were calculated. It is important to note that these resuls determined are in good agreement with experimentally observed results. In addition to these analyses made, the validities of chemical reactivity principles such as Maximum Hardness, Minimum Polarisability and Minimum Electrophilicity Principles in corrosion inhibition studies were also reported.
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, Lahcen
The 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.

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