Xavier Paredes , M.Soledade C.S. Santos , Luís C.S. Nobre , Miguel V.R. Silva , Ana R.P. Gonçalves , Carla S.G.P. Queirós , Carlos Nieto de Castro , Fernando J.V. Santos
{"title":"Thermophysical properties of 1-ethyl-3-methylimidazolium ethylsulfate + water binary mixtures between 283 and 343K: A feasible fluid for absorption refrigeration","authors":"Xavier Paredes , M.Soledade C.S. Santos , Luís C.S. Nobre , Miguel V.R. Silva , Ana R.P. Gonçalves , Carla S.G.P. Queirós , Carlos Nieto de Castro , Fernando J.V. Santos","doi":"10.1016/j.jil.2025.100164","DOIUrl":"10.1016/j.jil.2025.100164","url":null,"abstract":"<div><div>Absorption-refrigeration cycles have been used for more than a century, and the most frequent refrigerant-absorbent working pairs are H<sub>2</sub>O-LiBr and NH<sub>3</sub>-H<sub>2</sub>O. The high coefficient of performance (COP) and affordability of these fluids still justifies their use, despite major drawbacks like the corrosion and crystallization risks, as well as limitations in terms of operating temperature and pressure for H<sub>2</sub>O-LiBr solutions, NH<sub>3</sub> flammability and toxicity and use under high pressure, corrosiveness and alkalinity of its aqueous solutions, and the need of distillation solutions for NH<sub>3</sub>-H<sub>2</sub>O separation. Societal demands to reduce the environmental and health impact of chemicals used in industry, has led to the search for new systems for industrial applications. Recently, ILs emerged as absorbent candidates for absorption systems, due to their thermal stability, very low vapour pressure, and solvent capacity, which adds the possible use of their aqueous mixtures with low viscosity and toxicity, and significant COP values, making them excellent alternatives for new working absorbing pairs. From several ionic liquids proposed, 1-ethyl-3-methylimidazolium ethylsulfate, [C<sub>2</sub>mim] [EtSO<sub>4</sub>], is a good candidate, namely mixed with water. This low-toxicity ionic liquid was chosen to screen the reliability of available data on aqueous mixtures for the estimate of coefficient of performance (COP), targeting a potential application in absorption refrigeration cycles (ARC). The aqueous-rich mixtures (<em>x</em><sub>IL</sub> < 0.1) present solution viscosities compatible with pumping devices used nowadays in refrigeration systems, and ensure enhanced wetting, affording improved heat transfer by conduction.</div><div>Several mixtures of pure ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate ([C<sub>2</sub>mim] [EtSO<sub>4</sub>]) with water were studied over the whole composition range, between 283.15 K and 343.15 K, at 0.1 MPa. Density, speed of sound, refractive index, viscosity, surface tension, and electrical conductivity were measured experimentally and compared with literature data. The experimental results are consistent with the evolvement of solution molecular structure with increasing water content previously predicted by MD simulations, evidencing a remarkable agreement of the notable transition points, and supporting previous studies in this laboratory with other ionic liquid aqueous systems, namely [C<sub>2</sub>mim] [CH<sub>3</sub>SO<sub>3</sub>] and [C<sub>2</sub>mim] [N(CN)<sub>2</sub>].</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100164"},"PeriodicalIF":0.0,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670917","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Edgar González-Juárez , Ana I. Santiago-Mustafat , Miguel A. Amado-Briseño , Daniel A. Acuña-Leal , Eduardo M. Sánchez-Cervantes , Arián Espinosa- Roa
{"title":"Enhanced stability and optical performance of MAPbI3 perovskite films through B4PBF4 ionic liquid integration: A route to durable photovoltaics","authors":"Edgar González-Juárez , Ana I. Santiago-Mustafat , Miguel A. Amado-Briseño , Daniel A. Acuña-Leal , Eduardo M. Sánchez-Cervantes , Arián Espinosa- Roa","doi":"10.1016/j.jil.2025.100163","DOIUrl":"10.1016/j.jil.2025.100163","url":null,"abstract":"<div><div>An ionic liquid (B<sub>4</sub>PBF<sub>4</sub>) was synthesized and characterized using spectroscopic techniques, incorporating it in different proportions (0.25, 0.5, and 1.5 % w/w) into thin perovskite films. The results show that 1.5 % concentration significantly improves the optical properties by minimizing trap states and preventing charge recombination. XPS analysis indicates a strong interaction between the ionic liquid and lead halides at this proportion. Additionally, photovoltaic devices fabricated with this percentage achieved higher efficiency. In terms of stability, the 1.5 % also prevented water absorption on the surface, delaying film degradation up to 500 h.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100163"},"PeriodicalIF":0.0,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144596139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abdurrashid Haruna , Zulkifli Merican Aljunid Merican , Ali Khatib Juma , Abdulrahman Sani Aliero , Bernard Chukwuemeka Ekeoma , Mustapha Abdullahi , Madina Imam , Safiya Abdulsalam , Sa’adatu Auwal Hamza
{"title":"Fuel desulfurization using ionic liquids –An updated review","authors":"Abdurrashid Haruna , Zulkifli Merican Aljunid Merican , Ali Khatib Juma , Abdulrahman Sani Aliero , Bernard Chukwuemeka Ekeoma , Mustapha Abdullahi , Madina Imam , Safiya Abdulsalam , Sa’adatu Auwal Hamza","doi":"10.1016/j.jil.2025.100162","DOIUrl":"10.1016/j.jil.2025.100162","url":null,"abstract":"<div><div>Environmental and human safety has become an important subject of research interest in petroleum chemistry and environmental catalysis. The presence of sulfur-containing compounds in fuel oil is an overwhelming problem in the petrochemical industries due to regulations for environmental protection. The emitted toxic gases from the combustion of fossil fuels result in air contamination that can damage the human respiratory system, cause acid rain, and negatively affect refinery equipment. Therefore, fuel desulfurization becomes necessary to remove sulfur and its derivatives from fuel oil. Recently, ionic liquids (ILs) have been identified as good candidates for many industrial applications. They are widely known for their potential as designer solvents due to fascinating properties such as low volatility, high tunability, and high thermal stability. However, their general environmental impact varies significantly depending on their specific chemical compositions with some ILs exhibiting toxicity or poor biodegradability. The present study comprehensively reviews the recent achievements and applications of ILs in fuel oil desulfurization, addressing the mechanisms of the conversion process. The practicality and reusability of ILs for fuel oil desulfurization have been reported, and finally, the conclusion and future research prospects in this exciting area have been suggested. This review is anticipated to provide insights into fuel refinement and purification technologies through the sustainable application of ILs for clean fuel generation.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100162"},"PeriodicalIF":0.0,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144281080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Santhosh G , Supriya N , Vijayalakshmi K. P , Deepthi Thomas
{"title":"Synthesis, characterization, pyrolysis and thermokinetic studies of an energetic ionic liquid: 4-amino-1-methyl-1,2,4-triazolium nitrate","authors":"Santhosh G , Supriya N , Vijayalakshmi K. P , Deepthi Thomas","doi":"10.1016/j.jil.2025.100161","DOIUrl":"10.1016/j.jil.2025.100161","url":null,"abstract":"<div><div>Energetic ionic liquids (EILs) are continuously being explored in the field of energetic materials and are attractive candidates for use in explosives and propellants. A promising energetic ionic liquid viz., 4-amino-1-methyl-1,2,4-triazolium nitrate (AMTN) was synthesized and characterized by FT-IR, elemental, TG, LC-MS and ESI-MS analyses. The thermal decomposition of AMTN was studied by non-isothermal thermogravimetric analysis (TGA) under variable heating rates from 5 to 20 °C/min. The TG data of AMTN showed a single stage decomposition in the temperature range of 180–260 °C. Pyrolysis GC–MS studies were undertaken at 300 °C and the major decomposition fragments were identified as nitrous oxide (N<sub>2</sub>O), aziridine 1-amine, 1,2,3-triazine and 1-methyl-1,2,4-triazole and a mechanism was evolved. The activation energy (E<sub>a</sub>) for the thermal decomposition of AMTN was evaluated using Kissinger method and is found to be 126.6 ± 14.1 kJ/mol. Kinetic analyses using isoconversional method of Vyazovkin, showed a strong dependence of E<sub>a</sub> on fractional conversion (α).</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100161"},"PeriodicalIF":0.0,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Anion-dependent extraction mechanisms of dibenzothiophene in ionic liquids: DFT insights into molecular interactions for enhanced desulfurization","authors":"Arnaldo Alvarez , Jorge Enrique Lopez Galan","doi":"10.1016/j.jil.2025.100160","DOIUrl":"10.1016/j.jil.2025.100160","url":null,"abstract":"<div><div>The removal of sulfur-containing compounds, such as dibenzothiophene DBT, from petroleum-derived fuels remains a critical challenge due to the limitations of conventional hydrodesulfurization methods. Ionic liquids have emerged as promising solvents for sustainable extraction, yet the molecular mechanisms governing their selectivity remain underexplored. This study investigates four imidazolium-based ILs ([C₄mim][C₈H₁₇SO₄], [C₄mim][OTf], [C₄mim][Cl], and [C₄mim][PF₆]) to unravel the role of anion chemistry in DBT extraction. Through DFT analyses, It was identify hydrogen bonding, π-π interactions, Van der Waals interactions and anion polarization as key enthalpic drivers. However, experimental extraction efficiencies ([C₄mim][C₈H₁₇SO₄] > [C₄mim][OTf] > [C₄mim][Cl] > [C₄mim][PF₆]) deviate from DFT-predicted interaction energies, which is attributed to the influence of entropic effects and dynamic phase-separation processes. Notably, [C₄mim][C₈H₁₇SO₄]’s superior performance stems from its balanced hydrophobicity, numerous Van der Waals interactions and synergistic hydrogen bonding. These findings underscore the necessity of integrating molecular-scale simulations with macroscopic phase-behavior analyses to advance IL design for fuel purification.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100160"},"PeriodicalIF":0.0,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144271555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rodrigo M.A. Silva , Ana I.M.C. Lobo Ferreira , Luís M.N.B.F. Santos
{"title":"On the thermodynamic properties and nanostructuration of the 1-alkyl-3-methylimidazolium trifluoromethanesulfonate series","authors":"Rodrigo M.A. Silva , Ana I.M.C. Lobo Ferreira , Luís M.N.B.F. Santos","doi":"10.1016/j.jil.2025.100159","DOIUrl":"10.1016/j.jil.2025.100159","url":null,"abstract":"<div><div>The volatility, heat capacity, and thermal behavior were used to explore the effect of alkyl size and anion nature in the thermodynamic properties of ionic liquids (ILs) by measuring the 1-alkyl-3-methylimidazolium trifluoromethanesulfonate series ([C<em><sub>n</sub></em>C<sub>1</sub>im][OTf], with <em>n</em> = 2, 4, 6, 8, 10, 12). The volatility of the ILs, assessed through the Knudsen effusion method coupled with quartz crystal microbalance (KEQCM), indicates that molar enthalpy and entropy of vaporization present a <em>quasi</em>-linear dependence with the alkyl chain length, while the molar Gibbs energy of vaporization is nearly constant until <em>n</em> = 6 and increases with alkyl chain length for <em>n</em> > 6. The [C<em><sub>n</sub></em>C<sub>1</sub>im][OTf] series was found to be less volatile than the [C<em><sub>n</sub></em>C<sub>1</sub>im][NTf<sub>2</sub>] series. Their phase behavior was studied by means of DSC and a non-monotonous trend was found for the melting point, as well as for the standard molar enthalpy and entropy of fusion, along the number of carbon atoms on the alkyl side chain of the cation. The typical trendshift associated with the intensification of the nanostructuration of the ILs was clearly observed in the volumetric heat capacity, where it reaches a minimum at <em>n</em> ≈ 6 and becomes nearly constant for ILs with a longer alkyl chain. The high resolution and accurate measurement of thermodynamic properties can be used as a robust strategy for the analysis and interpretation of nanostructuration in the liquid phase, which is essential for the tuning of properties/functionalities, as well as for the deep molecular understanding of the ionic fluid behavior.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100159"},"PeriodicalIF":0.0,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144299014","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Efficient and economical three-component synthesis of pyrano[2,3-d]thiazol derivatives using deep eutectic solvent","authors":"Fatemeh Mohammad , Najmedin Azizi , Zohreh Mirjafari , Javad Mokhtari","doi":"10.1016/j.jil.2025.100157","DOIUrl":"10.1016/j.jil.2025.100157","url":null,"abstract":"<div><div>Deep eutectic solvents (DESs), a promising class of ionic liquids, have emerged as versatile and sustainable media for organic synthesis due to their unique physicochemical properties. In this study, we report an efficient and practical one-pot, three-component protocol for the synthesis of substituted pyrano[2,3-d]thiazoles using aromatic aldehydes, malononitrile, and thiazolidinediones in DES. The methodology offers several advantages, including operational simplicity, broad substrate scope, shorter reaction times, and good to excellent yields. Importantly, the DES serves both as a solvent and a catalyst, providing a cost-effective and environmentally friendly alternative to conventional methods. Furthermore, the DES system demonstrates excellent recyclability, maintaining its catalytic performance and product yields over seven consecutive cycles. This approach highlights the potential of DESs as green media for the development of sustainable synthetic transformations.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 1","pages":"Article 100157"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144221594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rohit Kumar Dev , Shiv Narayan Yadav , Pawan Shah , Nisha Magar , Srijana Ghimire , Mahima Koirala , Ashok Kumar Das , Sujit Kumar Shah , Ramesh L. Gardas , Ajaya Bhattarai
{"title":"Cetyl pyridinium chloride-amino acid-based ionic liquids: Synthesis, characterization, and physicochemical properties by FT-IR, UV–visible, density, conductivity, viscosity, surface tension, and contact angle studies","authors":"Rohit Kumar Dev , Shiv Narayan Yadav , Pawan Shah , Nisha Magar , Srijana Ghimire , Mahima Koirala , Ashok Kumar Das , Sujit Kumar Shah , Ramesh L. Gardas , Ajaya Bhattarai","doi":"10.1016/j.jil.2025.100158","DOIUrl":"10.1016/j.jil.2025.100158","url":null,"abstract":"<div><div>The ionic liquids (ILs) are gaining much attention because of their many special properties, including highly solvating, tunable, non-flammable, and reusable extractants. In the current study, a novel set of room-temperature ILs based on the active compound Cetyl Pyridinium Chloride - Amino Acid ([CetPyl] [AA]) where ionic liquids have been successfully synthesized and characterized by both spectral (FT-IR and UV-visible), and physiochemical (density, surface tension, contact angle, molar free energy, conductivity, viscosity, and pH) properties. The structure of both organic and inorganic compounds is analyzed by FT-IR and UV-visible spectra of pure Al-ILs, Me-ILs, and Val-ILs showed strong absorbance peaks at 215 nm, 270 nm, and 270 nm, respectively. The alanine anion (Al<sup>-</sup>) has the highest hydrogen bond-accepting character due to its unhindered carboxylate group, making it more accessible for hydrogen bonding. The conductivity of Al-ILs increases from 17.46 mS/cm at 298.15 K to 50.90 mS/cm at 343.15 K, representing an almost threefold increase. Similarly, Me-ILs and Val-ILs show significant increases in conductivity over the same temperature range. The conductivity order (Al-ILs > Val-ILs > Me-ILs) is consistent with the structural differences in the amino acids. Val-ILs have the highest viscosity (9.976 Ns/m²) among the three. The trend in viscosity is: Al-ILs < Me-ILs < Val-ILs. The pH of Al-ILs, Me-ILs, and Val-ILs decreases with increasing temperature, reflecting differences in their structural and chemical behavior. Al-ILs exhibited the most stable pH. Me-ILs showed significant pH sensitivity, while Val-ILs showed a unique non-monotonic trend of variation, suggesting complex interactions at higher temperatures.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 1","pages":"Article 100158"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144222121","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ededet A. Eno , Hitler Louis , Tomsmith O. Unimuke , Terkumbur E. Gber , Idongesit J. Mbonu , Chinwendu J. Ndubisi , Stephen A. Adalikwu
{"title":"Retraction Notice to “Reactivity, Stability, and Thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM” [Journal of Ionic Liquids 2 (2022) 100030]","authors":"Ededet A. Eno , Hitler Louis , Tomsmith O. Unimuke , Terkumbur E. Gber , Idongesit J. Mbonu , Chinwendu J. Ndubisi , Stephen A. Adalikwu","doi":"10.1016/j.jil.2025.100145","DOIUrl":"10.1016/j.jil.2025.100145","url":null,"abstract":"<div><div>This article has been retracted: please see Elsevier policy on article withdrawal (<span><span>https://www.elsevier.com/locate/withdrawalpolicy</span><svg><path></path></svg></span>).</div><div>This article has been retracted at the request of the Editors of Journal of Ionic Liquids.</div><div>After publication, concerns were raised about inconsistent nomenclature throughout and differences between the proposed structures of the ionic liquids in Figure 1 and the computational results depicted in Figure 3. The Editors requested an explanation from the authors and that the underlying data be made available for further review; the authors did provide some data but were not able to satisfactorily reconcile the differences between the structures discussed in the text and those shown in Figure 3. The Editor has lost confidence in the results and conclusions presented in this Article. The authors agree with this retraction.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 1","pages":"Article 100145"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Kayim Pineda-Urbina , Gururaj Kudur Jayaprakash , Roberto Flores-Moreno , Ulises G. Reyes-Leaño , Zeferino Gómez-Sandoval , José Manuel Flores-Álvarez , Henry Nicole González-Ramírez , Bhavana Rikhari
{"title":"Exploring the adsorption behavior of N-octyl pyridinium ionic liquids on graphene: Insights into reactivity and stability","authors":"Kayim Pineda-Urbina , Gururaj Kudur Jayaprakash , Roberto Flores-Moreno , Ulises G. Reyes-Leaño , Zeferino Gómez-Sandoval , José Manuel Flores-Álvarez , Henry Nicole González-Ramírez , Bhavana Rikhari","doi":"10.1016/j.jil.2025.100155","DOIUrl":"10.1016/j.jil.2025.100155","url":null,"abstract":"<div><div>Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) are used in this work to examine the adsorption and interaction mechanisms of the N-octyl pyridinium cation (OP) on graphene. According to the adsorption energy analysis, the most stable configuration (<span><math><mrow><mn>50</mn><mo>.</mo><mn>73</mn><mspace></mspace><mtext>kcal/mol</mtext></mrow></math></span>) with a Boltzmann probability greater than 99% is the G-OP-1 configuration, which is defined by a planar alignment of the alkyl chain with the graphene surface. In comparison to the isolated components, the G-OP-1 complex’s HOMO-LUMO energy gap (<span><math><mrow><mn>6</mn><mo>.</mo><mn>23</mn><mspace></mspace><mtext>kcal/mol</mtext></mrow></math></span>) was considerably smaller, suggesting improved reactivity and effective electron transmission. While QTAIM showed 12 bond critical points (BCPs) compatible with weak electrostatic interactions sustained by van der Waals forces, Fukui function analysis discovered complimentary nucleophilic and electrophilic areas. These results highlight the potential of OP-functionalized graphene for use in electrochemical sensing and catalysis, laying the groundwork for the development of cutting-edge materials for environmental monitoring and energy storage.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 1","pages":"Article 100155"},"PeriodicalIF":0.0,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144139334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}