Application Of Deep Eutectic Solvents Research Articles

Application of deep eutectic solvent based dispersive liquid–liquid microextraction method followed by HPLC-DAD for quantification of selected neonicotinoid pesticides in vegetable oils

The use of deep eutectic solvents (DES) as alternative green solvents in various analytical chemistry fields has garnered attention of researchers globally. Therefore, this study presents environmentally friendly DES for extraction of selected neonicotinoids (acetamiprid, imidacloprid, thiacloprid and thiamethoxam) prior to their determination using high-performance liquid chromatography- diode array detector (HPLC-DAD). The DES mixture that resulted in the highest extraction recoveries of neonicotinoids (NEOs) was choline chloride with ethylene glycol (CCl:EG) and nuclear magnetic resonance and Fourier transform infrared confirmed the successful synthesized CCl:EG. Thereafter, the CCl:EG was applied in dispersive liquid–liquid microextraction (DLLME) for the preconcentration and extraction of acetamiprid, imidacloprid, thiacloprid and thiamethoxam. The optimum factors affecting extraction efficiency of the DES-DLLME procedure were 0.8 mL (DES volume), 4.5 min (extraction time), 0.5 mL (eluent volume), 7 pH and 75 s (eluent time). The optimized DES-DLLME achieved limit of detection (LOD) and quantification (LOD) range of 0.4–4.95 ng.µL−1 and 1.43–9.70 ng.µL−1 respectively. Additionally, the extraction method achieved good accuracy (79.0–119.6 %), preconcentration factors (39.3–118), interday (0.61–1.62 %) and intraday (0.1–0.98 %) precisions. The greenness assessment of the proposed DES-DLLME method using AGREE, NEMI and AES tools revealed that the method was green. Finally, the developed DES-DLLME method was applied to real vegetable oils and the concentrations were below detection limits.

A Review on the Application of Deep Eutectic Solvents in Polymer-Based Membrane Preparation for Environmental Separation Technologies.

The use of deep eutectic solvents (DESs) for the preparation of polymer membranes for environmental separation technologies is comprehensively reviewed. DESs have been divided into five categories based on the hydrogen bond donor (HBD) and acceptor (HBA) that are involved in the production of the DESs, and a wide range of DESs' physicochemical characteristics, such as density, surface tension, viscosity, and melting temperature, are initially gathered. Furthermore, the most popular techniques for creating membranes have been demonstrated and discussed, with a focus on the non-solvent induced phase separation (NIPS) method. Additionally, a number of studies have been reported in which DESs were employed as pore formers, solvents, additives, or co-solvents, among other applications. The addition of DESs to the manufacturing process increased the presence of finger-like structures and macrovoids in the cross-section and, on numerous occasions, had a substantial impact on the overall porosity and pore size. Performance data were also gathered for membranes made for various separation technologies, such as ultrafiltration (UF) and nanofiltration (NF). Lastly, DESs provide various options for the functionalization of membranes, such as the creation of various liquid membrane types, with special focus on supported liquid membranes (SLMs) for decarbonization technologies, discussed in terms of permeability and selectivity of several gases, including CO2, N2, and CH4.

Maximizing Degumming Efficiency for Firmiana simplex Bark Using Deep Eutectic Solvents.

Degumming is a critical process in the purification of natural fibers, essential for enhancing their quality and usability across various applications. Traditional degumming methods employed for natural fibers encounter inherent limitations, encompassing prolonged procedures, excessive energy consumption, adverse environmental impact, and subpar efficiency. To address these challenges, a groundbreaking wave of degumming technique has emerged, transcending these constraints and heralding a new era of efficiency, sustainability, and eco-friendly techniques. This study represents the Firmiana simplex bark (FSB) fiber's delignification by using deep eutectic solvents (DESs). The study explores the application of deep eutectic solvents, by synthesizing different types of DES using a hydrogen bond acceptor (HBA) and four representative hydrogen bond donors (HBDs) for FSB fiber degumming. This study investigates the morphologies, chemical compositions, crystallinities, and physical properties of Firmiana simplex bark fibers before and after the treatment. Furthermore, the effects and mechanisms of different DESs on dispersing FSB fibers were examined. The experimental results showed that choline chloride-urea (CU)-based DES initiates the degumming process by effectively disrupting the hydrogen bond interaction within FSB fibers, primarily by outcompeting chloride ions. Following this initial step, the DES acts by deprotonating phenolic hydroxyl groups and cleaving β-O-4 bonds present in diverse lignin units, thereby facilitating the efficient removal of lignin from the fibers. This innovative approach resulted in significantly higher degumming efficiency and ecofriendly as compared to traditional methods. Additionally, the results revealed that CU-based DES exhibits the utmost effectiveness in degumming FSB fibers. The optimal degumming conditions involve a precise processing temperature of 160 °C and a carefully controlled reaction time of 2 h yielding the most favorable outcomes. The present study presents a novel straightforward and environmentally friendly degumming method for Firmiana simplex bark, offering a substantial potential for enhancing the overall quality and usability of the resulting fibers. Our findings open new pathways for sustainable fiber-processing technologies.

The application of deep eutectic solvents for protein extraction from bee bread (Perga)

Bee bread is one of the basic nutrients that bees use as a protein source and is formed as a result of the fermentation of bee pollen. In the last few years, this product has become increasingly recognized and consumed among bee products due to its functional properties. However, deep eutectic solvents (DES) have attracted great interest in recent years as promising green alternatives to replace traditional solvents due to their variable viscosity, low vapor pressure, application-specific adjustability, non-flammability and chemical stability. In this study, bee bread was extracted in 12 different DES with different hydrogen bond acceptor (HBA):hydrogen bond donor (HBD) combinations. The DES combination with the highest total protein content was determined to be choline chloride (ChCl)-urea. Then, ultrasonic extraction conditions were optimized for maximum bioactive extraction in extracts prepared with ChCl-urea. The optimum conditions were found as 31.3 %, 25 min, 35 °C for ultrasonic power, extraction time and temperature, respectively. The desirability value (d) of the model was 0.83. The extracts were analyzed for total phenolic content, total protein content, individual polyphenolics, individual amino acids and individual vitamins as well as antimicrobial and antioxidant activity tests. According to the results, total protein, total individual amino acids and total individual phenolics were higher in the extracts obtained with ChCl-urea compared to the extract prepared with conventional solvent (ethanol). In conclusion, all these findings showed that ChCl-urea combination can be an alternative to ethanol depending on the structural characteristics of the target compounds to be extracted from bee bread.

Addressing the Reuse of Deep Eutectic Solvents in Li-ion Battery Recycling: Insights Into Dissolution Mechanism, Metal Recovery, Regeneration and Decomposition.

Deep eutectic solvents (DESs) have garnered attention in Li-ion battery (LIB) recycling due to their declared eco-friendly attributes and adjustable metal dissolution selectivity, offering a promising avenue for recycling processes. However, DESs currently lack competitiveness compared to mineral acids, commonly used in industrial-scale LIB recycling. Current research primarily focuses on optimizing DES formulation and experimental conditions to maximize metal dissolution yields in standalone leaching experiments. While achieving yields comparable to traditional leaching systems is important, extensive DES reuse is vital for overall recycling feasibility. To achieve this, evaluating the metal dissolution mechanism can assist in estimating DES consumption rates and assessing process makeup stream costs. The selection of appropriate metal recovery and DES regeneration strategies is essential to enable subsequent reuse over multiple cycles. Finally, decomposition of DES components should be avoided throughout the designed recycling process, as by-products can impact leaching efficiency and compromise the safety and environmental friendliness of DES. In this review, these aspects are emphasized with the aim of directing research efforts away from simply pursuing the maximization of metal dissolution efficiency, towards a broader view focusing on the application of DES beyond the laboratory scale.

Explore the molecular mechanism of hydrogen bond regulation in deep eutectic solvents and co-amorphous phase transitions

Hydrogen bonding is an important intermolecular force that plays a crucial regulatory role in the phase transition of substances. Although it has been thermodynamically demonstrated that the solid-state form at room temperature is determined by the change in Tg depending on the mixing ratio. However, the molecular mechanisms of hydrogen bonding influencing the deep eutectic solvents (DES) and co-amorphous phase transition processes are still unclear. Therefore, in this study, miconazole nitrate (MN)-oxymatrine (OMT) DES (1:3) was prepared, along with the co-amorphous MN-OMT (2:1), to reveal the interaction mechanism of hydrogen bonding in the “liquid-solid” phase transition process. Firstly, the MN-OMT DES (1:3) and co-amorphous MN-OMT (2:1) were prepared by the solvent method. Secondly, FT-IR and NMR were used to study the interaction between MN-OMT DES (1:3), as well as the interaction between co-amorphous MN-OMT (2:1). The molecular mechanisms of DES and co-amorphous phase transition were explored through MD simulation and DFT computation. In addition, the essence of co-amorphous and DES formation was revealed through derivations based on the Henderson-Hasselbalch and Van’t Hoff equations, and the results of quantum calculations were verified. In summary, this study successfully prepared MN-OMT DES (1:3), as well as co-amorphous MN-OMT (2:1), and evaluated the molecular mechanisms of their phase transitions, which are of great significance for understanding the principles and regularities of DES and co-amorphous phase transition. This provides theoretical guidance for the development and application of novel DES and co-amorphous drug delivery systems.

Application of deep eutectic solvents on extraction of flavonoids.

Deep eutectic solvents (DESs), as a new type of eco-friendly solvent, have attracted increasing attention on the extraction and separation of flavonoid compounds from various samples, owing to their excellent properties such as biodegradability and ease of handling with very low toxicity. This article provides a status review of the applications of DESs in the extraction of flavonoids, including the introduction of flavonoid compounds, the properties and superiority of DESs, and extraction methods (ultrasonic-assisted extraction, heating reflux extraction, matrix solid-phase dispersion, and solid-phase extraction). Finally, prospects and challenges in the application of DESs on extraction and separation are extensively elucidated and critically reviewed.

Deep eutectic solvents recovery with bipolar membrane electrodialysis in biorefinery: An economic study

The complex composition and shortage of recycle technology restricted application of deep eutectic solvents (DES). Bipolar membrane electrodialysis has been proven efficient for DES recovery in biorefinery. A comprehensive economic study was essential prior to industrial recovery of DES with bipolar membrane electrodialysis (BMED). An economic study of the BMED-based recovery technique was performed by ascertaining influence of major factors on DES recovery charge with sensitivity analysis. Recovery charge of three representative types of DES was found to be changed within 0.83–1.66 $/Kg (choline chloride-ethylene glycol), 1.60–3.88 $/Kg (lactic acid-ethylene glycol), and 1.21–2.44 $/Kg (choline chloride-urea) as each factor altered in the control. Proportion of annual operating duration and loan duration displayed a negative correlation with the total recovery charge of DES. Multiple of membrane price, factor of membrane facility charge, factor of ancillary facility charge, factor of annual maintaining charge, annual reduction of recovery ratio, annual increase of recovery energy consumption, and annual interest rate of loan showed a positive relationship with the recovery charge. Total DES recovery charge increased within 6.0 %–6.4 % when heterogeneous ion-exchange membranes were employed in BMED facility instead of homogeneous ion-exchange membranes. This study verified the economic virtue of BMED-based DES recovery strategy in biorefinery.

Role of Oxidants in Metal Extraction from Sulfide Minerals in a Deep Eutectic Solvent.

Metallurgical applications of deep eutectic solvents (DESs), known as ionometallurgy, have received significant research attention in recent years. While many studies claim that DESs are generally green and enhance process efficiency, others believe that industrial applications of ionometallurgy are generally not viable. Here, we report on leaching experiments of a sulfide flotation concentrate using ethaline, a chloride-based DES, in the presence of common oxidants. Following a mineral-based approach, we compare results with those obtained from aqueous chloride solutions to assess the influence of the leaching medium. We aim to contribute to a basic understanding of key differences between DESs and aqueous solutions and hope that this will help to make informed decisions about the suitability of DESs for leaching applications. Experiments were performed on a feed concentrate comprising a mixture of sulfide minerals along with substantial concentrations of Au, Ag, and Te. We found similar leaching behaviors for ethaline and aqueous solutions in nonoxidative leaching. However, when oxidizing agents were introduced, ethaline exhibited higher leaching efficiencies. Notably, the oxidation rate of pyrite in ethaline was very low, while chalcopyrite exhibited high oxidation rates. Furthermore, the results highlight significant variations in leaching rates depending on the type of oxidant, with the highest rate observed for I2, followed by CuCl2, and FeCl3. H2O2 and O2 were less effective. The leaching of gold-silver tellurides was possible in ethaline. This could be of particular significance, given that Au-Ag-Te compounds pose challenges in conventional cyanide treatment.

Fractionation of oil palm fronds using ethanol-assisted deep eutectic solvent: Influence of ethanol concentration on enhancing enzymatic saccharification and lignin β-O-4 content

Numerous fractionation methods have been developed in recent years for separating components such as cellulose, hemicellulose, and lignin from lignocellulosic biomass wastes. Deep eutectic solvents (DES) have recently been widely investigated as captivating green solvents for biomass fractionation. However, most acidic-based deep eutectic solvent fractionation produces condensed lignin with low β-O-4 content. Besides, most DESs exhibit high viscosity, which results in poor mass transfer properties. This study aimed to address the challenges above by incorporating ethanol into the deep eutectic solvent at various concentrations (10–50 wt%) to fractionate oil palm fronds at a mild condition, i.e., 80 °C, 1 atm. Cellulose residues fractionated with ethanol-assisted deep eutectic solvent showed a maximum glucose yield of 85.8% when 20 wt% of ethanol was incorporated in the deep eutectic solvent, significantly higher than that achieved by pure DES (44.8%). Lignin extracted with ethanol-assisted deep eutectic solvent is lighter in color and higher in β-O-4 contents (up to 44 β-O-4 per 100 aromatic units) than pure DES-extracted lignin. Overall, this study has demonstrated that incorporating ethanol into deep eutectic solvents could enhance the applicability of deep eutectic solvents in the complete valorization of lignocellulosic biomass. Highly enzymatic digestible cellulose-rich solid and β-O-4-rich lignin attained from the fractionation could serve as sustainable precursors for the production of biofuels.

Deep Eutectic Solvents as Catalysts in the Synthesis of Active Pharmaceutical Ingredients and Precursors

Deep Eutectic Solvents (DESs) have appeared in recent years as an appealing alternative to classical organic solvents, due to their valuable environmental properties. In addition, these compounds, formed by the combination of one hydrogen bond donor with a hydrogen bond acceptor at a defined stoichiometric ratio, present other valuable activities not only as a reaction medium. DESs can also be employed as catalysts through hydrogen-bond interactions in different chemical transformations, thus substituting hazardous reagents and solvents. The search for novel and more environmentally friendly catalysts is an area of interest of pharmaceutical chemists, and therefore, the efforts made in the application of DESs as catalysts in the synthesis of APIs or its precursors are described, focusing mainly on condensations, nucleophilic additions to carbonyl moieties, and multicomponent reactions.

Highly efficient DES-based catalytic systems for carbon dioxide utilization via cycloaddition with epoxide substrates

The accumulation of greenhouse gases (GHG) in the atmosphere, with carbon dioxide being the most significant contributor, is a major environmental problem as it impacts significantly on climate change. The development of new catalysts and chemical reactions that incorporate CO2 are needed to reduce its further emission significantly. Deep eutectic solvents (DES) have garnered increasing attention as environmentally friendly catalysts in the cycloaddition of carbon dioxide (CO2) with epoxide substrates to produce cyclic carbonates. Their appeal stems from their facile synthesis, cost-effectiveness, low vapour pressure, and thermal stability. In this study, we present a convenient solvent-free synthesis method for nine deep eutectic solvents (DES), utilizing varying compositions of quaternary amine salts (N,N,N-triethyldodecan-1-aminium hydroxide, [TEA-12][OH]) and quinaldic acid [Q-COOH]. These deep eutectic solvents were thoroughly characterized using several techniques, including FTIR, NMR, DSC, and TGA. Moreover, their efficacy for the solvent-free fixation of CO2 to cyclic carbonates were evaluated. Among the tested compositions, [TEA-12]:[Q-COOH] (0.9:0.1) exhibited the lowest melting point (100.17 °C) and highest catalytic activity, showcasing an optimized Turn-Over Frequency (TOF) of 1466 h−1. This remarkable result represents a significant advancement in the application of DES for CO2 fixation, exceeding the previous highest catalytic activity observed with TBAB:Citric acid (2.5:1) by more than tenfold.

Emerging applications of deep eutectic solvents in the preparation and functionalization of biomass-derived carbonaceous materials: challenges and prospects

Deep eutectic solvents can be used as the pretreatment solvents, carbon precursors, soft templates, carbonization media, and post-modification agents for the preparation and functionalization of biomass-derived carbonaceous materials.

Solvent‐Mediated Synthesis of Functional Powder Materials from Deep Eutectic Solvents for Energy Storage and Conversion: A Review

AbstractDeveloping advanced electrochemical energy storage and conversion (ESC) technologies based on renewable clean energy can alleviate severe global environmental pollution and energy crisis. The efficient preparation of functional electrode materials via a simple, green, and safe synthesis process is the key to the commercial feasibility of these ESC systems. Deep eutectic solvents (DESs) with easy‐tunable solvent properties and recyclable features have emerged as novel solvent systems for designing and synthesizing various functional powder materials for ESC devices. In this paper, the application of DESs in the synthesis of energy‐related functional powder materials is systematically reviewed. After briefly introducing the classification and synthesis of DESs, their critical roles in synthesizing powder materials are discussed. Then, the recent advances of DES‐derived powder materials in ESC, including batteries, fuel cells, supercapacitors, and water splitting, are described in detail from the perspective of preparation‐structure‐activity. Finally, some challenges and development directions of the DESs‐mediated synthesis of powder materials with high electrochemical performance for ESC applications are outlined.

Application of Deep Eutectic Solvents in Formation of Carbon‐Carbon and Carbon‐Heteroatom Bond by Cross‐Coupling Reactions

AbstractDeep eutectic solvents (DESs), known as the emerging organic reaction medium in the 21st century, have many advantages such as cheap, readily available, non‐pollution, and biodegradable. Its good properties make it an alternative to volatile organic solvents. The insights in to carbon‐carbon and carbon‐heteroatom bond formations and their applications since 2017 are encapsulated, which not only highlighting the significant achievements pertaining to the important role of DESs as solvents but also including popular named organic reactions for cross‐coupling reactions relating to the nature of DESs and the core optimum conditions. The review also encompasses a brief overview of the current situation and future development of DESs.

Deep eutectic solvents as a green alternative for trace element analysis in food and beverage samples: Recent advances and challenges

Metals and metalloids have different effects on human health even at trace levels. Some of them are essential for living organisms while others can be toxic. Therefore, the determination of trace elements in food and beverage is highly important to understand their impact in human health. A new generation of solvents named deep eutectic solvents (DES) has emerged as a green alternative for trace element analysis, owing to their low toxicity, biodegradability, and high extraction capacity. In recent years, the application of DES in extraction techniques for trace element analysis in food and beverage samples has increased significantly. This review summarizes recent advances and challenges on the application of DES to develop microextraction techniques useful for the analysis of samples with complex matrices. The importance of the use of biodegradable substances instead of classic organic solvents, which are toxic, volatile, and flammable in methods for elemental analysis with a positive environmental impact is also highlighted. Finally, conclusions and future challenges arising from the use of DES in microextraction techniques are discussed.

Facile fabrication of NaOH nanorods on pencil graphite electrode for simultaneous electrochemical detection of natural antioxidants by deep eutectic solvent

We report the application of deep eutectic solvents (DES) based on ethylene glycol and urea as low-cost, green, and suitable electrolytes for electrochemical studies. The main aim of this study was to explore the capabilities of DES as an enhancer of electrochemical detection for the natural antioxidants of ascorbic acid (AA) and gallic acid (GA). A simple fabrication of a disposable and effective electrochemical sensing platform for the simultaneous determination of AA and GA based on the one-step electrochemical deposition of NaOH nanorods on pencil graphite electrode (PGE) was performed. The electrochemical behavior showed that the two antioxidants, AA and GA, could be electro-oxidized and discriminated simultaneously on the surface of the NaOH/PGE. The oxidation potentials of AA and GA shifted slightly towards negative, and the peak current values increased 2.0-fold in DES than in BR buffer medium. Due to the strong synergistic effect between the nanostructures of NaOH (large effective surface area) and DES (high electrical conductivity), the proposed electrode led to the enhancement analytical performances towards AA and GA. Cyclic voltammetry, differential pulse voltammetry, electrochemical impedance spectroscopy, and scanning electron microscopy were used to examine the modified electrode's morphological and electrochemical characterization and performance parameters. The developed sensor exhibited good performance towards the determination of AA and GA with a low detection limit (1.4 µM for AA and 0.6 µM for GA), wide linear concentration ranges (2–200 µM for AA and 1–30 µM for GA), and good reproducibility (1.4 % for AA and 0.4 % for GA). The effects of possible interferences were investigated for their effect on the determination of AA and GA. With good selectivity and sensitivity, the sensor's reliability for the simultaneous detection of AA and GA in mineral water (flavored with green tea and vitamin C) was successfully tested. The mean analytical recovery was 100.4 ± 2.5 and 96.2 ± 0.6 for AA and GA, respectively. The results obtained with the presented sensor were confirmed by the HPLC method. This is a promising approach for the determination of the detection of AA and GA in different water samples.

Developing amino acid-citric acid-based deep eutectic solvent for food applications: Preparation, characterization, antibacterial activity, biosafety, and formation mechanism exploration

The deep eutectic solvent (DES) is a novel environmentally-friendly solvent that shows promising potential for applications in the field of functional food. However, the current development of choline-based DESs faces limitations due to their toxicity levels, which restrict their application in the food industry. Therefore, in this study, amino acid (AA)-citric acid (CA) DESs suitable for functional food applications were developed using natural food additives as raw materials. The purity and thermodynamic properties of the AA-CA DESs were characterized by simultaneous thermogravimetry/differential scanning calorimetry (TG-DSC) and DSC analysis. The molecular interactions within the AA-CA DESs were investigated using FT-IR, NMR, and molecular dynamics (MD) simulations. The rheometer was used to study the viscosity of AA-CA DESs. The density of the AA-CA DESs was tested using a pycnometer and mutually verified with MD simulations. The antibacterial activity and biological safety of DESs were investigated by bacteriostatic and cell experiments. FT-IR, NMR, and MD simulations studies indicated that AA-CA DESs primarily form through hydrogen bonding interactions. Antibacterial experiments demonstrated that AA-CA DESs exhibited significantly enhanced antibacterial activity against P. aeruginosa and E. coli compared to pure substrates Gly, Ala, and Arg, respectively, indicating improved antibacterial properties. The cell experiments showed that AA-CA DESs possess good biological safety. In conclusion, this study successfully developed a class of AA-CA DESs and found that AA-CA DESs have good antibacterial activity and biosafety. This finding provides theoretical guidance for the sustainable development and application of DESs in the field of functional foods.

Ternary deep eutectic solvent enhanced the diffusion control of amine monomer for highly permeable and anti-fouling polyamide nanofiltration membranes

Thin-film composite nanofiltration (TFC NF) membranes have been widely used in water treatment, while the common active polyamide (PA) separation layer suffers the problems of excessive mass transfer resistance and fouling. In this work, a novel ternary deep eutectic solvent (DES) of citric acid/choline chloride/glycol as an additive in the aqueous phase was focused on regulating the formation of PA layer. The ternary DES can interact with piperazine (PIP) via hydrogen bonding and electrostatic interaction, synergistically enhancing the diffusion control of PIP with viscosity modulation during interfacial polymerization. Notably, a thinner and rougher separation layer with a cellular-like structure was obtained by optimizing the ratio of citric acid in ternary DES. Accordingly, the optimized TFC10%-3 membrane maintained an excellent Na2SO4 rejection (98.8 %) and a 104.7 % increase in pure water permeance (39.5 L·m−2·h−1·bar−1) compared to the original membrane, outperforming commercial membranes and the most NF membranes reported in the literature. Besides, the introduction of citric acid in PA layer increased the surface hydrophilicity and electronegativity of TFC10%-3 membrane, resulting in a higher flux recovery rate (FRR = 93.2 %) of TFC10%-3 membrane than that of TFC10%-0 membrane (FRR = 83.9 %). This study provides a feasible design strategy for the preparation of highly permeable and anti-fouling TFC NF membranes and enrichs the application of ternary DES in water treatment.

Elucidating the Structure, Dynamics, and Interaction of a Choline Chloride and Citric Acid Based Eutectic System by Spectroscopic and Molecular Modeling Investigations.

Eutectic solvent systems are versatile solvents that have found widespread use in numerous applications. Traditional solvents are homogeneous, having only one component, and their chemistry is relatively simple, with some exceptions. On the other hand, deep eutectic solvents (DESs) comprise binary components, generally a donor and an acceptor in hydrogen bonding with varying ratios. The interaction chemistry among the donor and acceptor involved in hydrogen bonding in DESs is complicated. Although numerous research is focused on the synthesis and application of DESs, few studies are reported to elucidate the complex structure and dynamic and interaction behavior of DESs. In this study, we employed calorimetry, vibrational spectroscopy techniques including FTIR and Raman, and nuclear magnetic resonance to derive insight into the structural feature and noncovalent contact of choline chloride (ChCl) and citric acid (CA) while they formed DESs. The 1:1 ChCl/CA eutectic system showed phase transitions and melting peaks with the most pronounced peak at 156.22 °C, suggesting the DESs melting at a lower temperature than the melting temperatures of ChCl and CA. In addition to IR and Raman findings, 1H NMR investigations demonstrate hydrogen bonding intermolecular interactions between ChCl and CA, supporting the formation of 1:1 ChCl/CA DESs based on the deshielded chemical shifts of the proton for Ch. The interaction of the chloride anion with the methyl protons (H4) and methylene protons (H3) of ChCl as well as the strong hydrogen bonding interactions between the hydroxyl hydrogen (H1) of ChCl with one of CA's carbonyl oxygens both supported the formation of conformer E. In addition, molecular dynamics followed by the density functional theory (DFT) was employed to visualize the structure and interaction of DESs using the ωB97XD theory and 6-311++G (d,p) basis set. Both experimental and theoretical IR, Raman, and structural analyses provided evidence of the formation of DESs by possessing hydrogen bonds. These multifaceted experimental and computational investigations provide details of structural and intermolecular interactions of ChCl/CA DESs.