BMC Chemistry最新文献

{"title":"A stability-indicating potentiometric platform for assaying Metoprolol succinate and felodipine in their tablets and human plasma","authors":"Haitham A. El Fiky,&nbsp;Mahmoud A. Tantawy,&nbsp;Dina A. Ahmed,&nbsp;Maha F. Abd El Ghanyd,&nbsp;Amr M. Badawey,&nbsp;Nermine V. Fares","doi":"10.1186/s13065-025-01435-z","DOIUrl":"10.1186/s13065-025-01435-z","url":null,"abstract":"<div><p>Solid contact electrodes are prevalent in analytical applications due to their superior performance compared to traditional electrodes. Nonetheless, these electrodes have been observed to develop a water layer, which compromises their stability. In this study, we introduce an innovative solid contact ion selective electrode designed to mitigate this issue by incorporating multi-walled carbon nanotubes. This system was utilized for potentiometric sensing of metoprolol and felodipine. Furthermore, molecular imprinted polymer was developed to enhance selectivity for determination of felodipine. The electrode modified with multi-walled carbon nanotubes was employed for the quantification of metoprolol, exhibiting a Nernstian slope of 55.23 mV/decade over a linear concentration range of 1.0 × 10^− 7 to 1.0 × 10^− 2 mol L^− 1, at a pH of 7.0. The molecularly imprinted polymer-modified electrode was utilized for the determination of felodipine, showing slope of 56.089 mV/decade across a linear range of 1.0 × 10^− 7 to 1.0 × 10^− 4 mol L^− 1, at a pH of 3.0. Detection limits for both sensor were less than 8.0 × 10^− 8 mol L^− 1. The developed sensors were successfully utilized for the quantification of the aforementioned drugs in pharmaceutical tablets, in human plasma samples and in the presence of their degradates. The proposed approach showed a better linearity range and a lower limit of detection for metoprolol quantification compared to its reported potentiometric methods. Moreover, it was the first one to use such an electrochemical technique for felodipine detection.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01435-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultra-performance liquid chromatography method for quantitative analysis of nystatin and triamcinolone acetonide in topical creams after in vitro release using franz diffusion cell","authors":"Seelam Jayadev,&nbsp;Ismail Yusuff,&nbsp;Faiyaz Shakeel,&nbsp;Ubaidulla Uthumansha","doi":"10.1186/s13065-025-01446-w","DOIUrl":"10.1186/s13065-025-01446-w","url":null,"abstract":"<p>The accurate quantification of active ingredients in topical creams is critical for ensuring efficacy, safety, and quality. Therefore, this initiative is to develop and validate a robust ultra-performance liquid chromatography (UPLC) method for the quantification of nystatin (Nys) and triamcinolone acetonide (TA) in topical creams. Validation of the in vitro release test (IVRT) apparatus and UPLC method was conducted according to standard requirements. IVRT apparatus demonstrated exceptional control over key parameters, aligning with stringent standards, thus ensuring consistent and reproducible drug release profiles. Membrane inertness evaluation confirmed no significant binding of Nys and TA. The proposed UPLC method was found to be linear in the range of 0.65–31.93 µg/mL for TA and 17.67-863.27 IU/mL for Nys with determination coefficients of 1.0000 for both drugs, enabling accurate measurement across a wide range of drug concentrations. Recovery rates and mass balance results were within acceptable ranges, validating the method’s accuracy. The IVRT method exhibited low day-1 and day-2 variability, underscoring its reliability. Sensitivity and specificity were comparable to similar studies, demonstrating the method’s applicability in distinguishing between different formulation strengths and variations. The method’s robustness was confirmed by its resistance to variations in dose amount, receptor media composition, stirring speed (stirring speed is controlled by rotation speed controller connected to the vertical diffusion cell Instrument. Material of construction is plastic, plastic bead is connected to the helix spring and placed in the cell for uniform mixing.), and temperature. The UPLC method validation affirmed its high sensitivity and reliability for detecting low levels of active ingredients, with excellent selectivity, specificity, linearity, precision, accuracy, stability, and robustness. The IVRT equipment’s and UPLC analytical method’s thorough certification and validation procedures verify its fit for the precise and dependable measurement of Nys and TA in topical cream compositions. These confirmed techniques satisfy all scientific and legal criteria.</p><p>Not Applicable.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01446-w","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143655248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption of heavy metals from wastewater using reduced graphene oxide@titanate hybrids in batch and fixed bed systems","authors":"Xiutao Yang,&nbsp;Pan Liu,&nbsp;Hongwen Yu","doi":"10.1186/s13065-025-01443-z","DOIUrl":"10.1186/s13065-025-01443-z","url":null,"abstract":"<div><p>Wastewater contaminated by heavy metal ions poses serious threats to the ecosystem, needing to be well disposed of. In this study, reduced graphene oxide@titanate hybrids (rGOTHs) are synthesized to efficiently remove heavy metals from wastewater in batch and fixed bed systems. The size of prepared rGOTHs is large as hundreds of microns, which is beneficial for separation and application in batch and fixed bed system. In the batch studies, rGOTHs exhibits the fast adsorption rate and high adsorption capacity towards heavy metals, in which the adsorption kinetic and isothermal are best fitted to Pseudo-second-order kinetic model and Langmuir model, respectively. The maximum adsorption capacities of rGOTHs for Pb(II), Cd(II) and Cu(II) are 530.5, 201 and 130.5 mg/g at 298 K and pH 5, respectively. In addition, the exhausted adsorbent can be easily regenerated in alkaline hydrothermal process and the high removal efficiency is almost reserved after six cycles. Moreover, rGOTHs presents higher selective adsorption towards Pb(II) than other ions. Adsorption mechanisms are revealed to be ions exchange, electrostatic interaction, and coordination. In the fixed bed experiments, the effective treatment volume of rGOTHs-loaded column reaches to 2760 BV (15.45 L) for single Pb(II) polluted battery manufactory wastewater and 2280 BV (12.76 L) for multiple heavy metal polluted estuary effluent, before Pb(II) concentration exceeds the discharge limit of 1 mg/L. Our study demonstrates the great potential of rGOTHs to be applied in practical treatment of wastewater contaminated by heavy metal ions.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01443-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143638289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrating green analytical chemistry and analytical quality by design: an innovative approach for RP-UPLC method development of ensifentrine in bulk and inhalation formulations","authors":"Mohan Goud Vanga,&nbsp;Sarad Pawar Naik Bukke,&nbsp;Praveen Kumar Kusuma,&nbsp;Bayapa Reddy Narapureddy,&nbsp;Chandrashekar Thalluri","doi":"10.1186/s13065-025-01448-8","DOIUrl":"10.1186/s13065-025-01448-8","url":null,"abstract":"<div><h3>Background</h3><p>Chronic obstructive pulmonary disease (COPD) is a significant global health issue, worsened by pollution and modernisation. Ensifentrine (EFT), a new dual inhibitor of phosphodiesterase PDE3 and PDE4, is being developed for inhalation to target airway inflammation, bronchodilation, and ciliary function in COPD treatment.</p><h3>Objective</h3><p>This study aims to develop and validate a new quantification method for Ensifentrine, as no previous techniques are available, by integrating analytical quality-by-design (AQbD) and green analytical chemistry (GAC) principles.</p><h3>Methods</h3><p>An AQbD framework, utilizing Design-expert^® software and a central composite design, optimized the RP-UPLC method. The optimized conditions involved isocratic separation on an ACQUITY UPLC HSS C18 SB column at ambient temperature, with a mobile phase of 0.01 N KH₂PO₄ (pH 5.4) and acetonitrile (66.4:33.6 v/v), a flow rate of 0.27 mL/min, and PDA detection at 272.0 nm.</p><h3>Results</h3><p>The statistical analysis confirmed the model’s significance and normal distribution. The method, validated according to ICH guidelines, showed good linearity (r² = 0.9997) over a range of 3.75–22.5 μg/mL, with an LOD of 3.3 μg/mL and LOQ of 10 μg/mL. It was successfully applied to bulk materials and pharmaceutical formulations with statistical comparisons.</p><h3>Green chemistry assessment</h3><p>The greenness of the developed method was evaluated using tools such as ComplexMoGAPI, AGREE, BAGI, Green certificate-modified Eco-scale, and ChlorTox Scale. Additionally, the EVG method evaluation tool was also used to assess environmental impact, with the results shown in a radar chart.</p><h3>Conclusion</h3><p>This study presents a sensitive and robust RP-UPLC method for quantifying Ensifentrine, combining AQbD and GAC principles. The method, validated according to ICH guidelines, also ensures environmental sustainability. This approach sets a precedent for future analytical method development in pharmaceutical sciences with a focus on sustainability.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01448-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spectroscopic, docking, antiproliferative, and anticancer activity of novel metal derivatives of phenylacetohydrazide Schiff base on different human cancer cell lines","authors":"Manal A. Afifi,&nbsp;Anas A. Rasmy,&nbsp;Emad M. Elzayat,&nbsp;Samir M. El-Medani,&nbsp;Mohamed R. Shehata,&nbsp;Fatma M. Elantabli","doi":"10.1186/s13065-025-01417-1","DOIUrl":"10.1186/s13065-025-01417-1","url":null,"abstract":"<div><p>In the last two decades, many Schiff bases have been investigated due to the importance of their metal complexes in the medical field and drug industry. The Schiff base metal complexes have several applications as anticancer agents because they have a high binding ability to nucleic acids (DNA and RNA). The Schiff base H₂L, derived from the condensation of 2-phenylacetohydrazide and 2-hydroxynaphthaldehyde, was reacted with Fe²⁺, Zn²⁺, Cd²⁺, and Pt²⁺ to form the unique metal complexes [Fe(HL)₂], [Zn₂(HL)₂](CH₃COO)₂, [Cd₂(HL)₂](CH₃COO)₂, and [Pt(H₂L)Cl₂]. Various analytical and spectroscopic techniques were used to characterize the newly reported compounds. The elemental and spectroscopic analysis revealed that the platinum complex was a square planar with 2.5 water molecules in the crystal lattice, whereas the iron complex had an octahedral geometry. The thermogravimetric analysis demonstrated the stability of the complexes and validated the dimerization of zinc and cadmium complexes. DFT calculations were investigated to obtain the optimized structure of the ligand and its complexes. Biological screening and molecular docking studies of the ligand and complexes were reported to explore their potential application as therapeutic drugs. Among the tested complexes, [Cd₂(HL)₂](CH₃COO)₂ complex showed the best cytotoxic effect, especially on the human colorectal cancer cell line (HCT116, IC₅₀ = 0.329 µg/ml) as compared to normal human skin fibroblast (HSF, IC₅₀ = 5.240 µg/ml) and selectivity index (SI) = 15.93. It represents a promising anticancer drug compared to Cisplatin (IC₅₀ = 2.25µg/ml, SI = 4.92). The biological studies and molecular docking were correlated to each other.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01417-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143621998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fe3O4@SiO2-DHB/DI(S-NH)-Pd(0) nanocomposite: a novel, efficient, and reusable heterogeneous catalyst for carbonylative preparation of N-aryl amides","authors":"Ahmed M. H. Abudken,&nbsp;Lina Saadi,&nbsp;Radwan Ali,&nbsp;Mosstafa Kazemi","doi":"10.1186/s13065-025-01440-2","DOIUrl":"10.1186/s13065-025-01440-2","url":null,"abstract":"<div><p><i>N</i>-aryl amides hold significant importance in organic chemistry due to their widespread presence in pharmaceuticals, agrochemicals, and various bioactive compounds. As a result, catalysts and preparation methodologies for amide derivatives have long been a target of active investigation of interest. In the current work, a simple and accessible route was adopted for preparation of a magnetic catalyst [Fe₃O₄@SiO₂-DHB/DI(S-NH)-Pd (0)] and then its catalysis in three-component amide synthesis via carbonylation reaction between aryl iodides and amines was examined. In experiments, its efficiency in producing a range of amides with high yields in a short and under mild conditions was unequivocally confirmed, and its efficiency in producing a range of amides with high yields in a short and under mild conditions was confirmed unequivocally through experiments. High yields of the desired compound ease in catalyst separation, high reusability of catalysts, mild reaction conditions, ease in accommodation of a range of substrates, and a thorough analysis for determination of the catalyst and produced compounds for characterization and purification have been taken as key features of this work.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01440-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Environmental sustainable ZrO2 -phosphorous Biochar nano composite derived from sugarcane bagasse and their adsorption behavior of antidepressant drugs","authors":"Walaa A. Elhamdy","doi":"10.1186/s13065-025-01430-4","DOIUrl":"10.1186/s13065-025-01430-4","url":null,"abstract":"<div><p>Phosphorous biochar was synthesized from sugarcane bagasse (SB) by applying a 2:1 weight ratio of H₃PO₄ to OP and pyrolyzing it at 600 °C under nitrogen. Sugarcane bagasse was selected for its affordability and environmental benefits as a carbon support. Following this, a zirconium-loaded PC nanocomposite (ZrP400) was developed by impregnating zirconium hydroxide in concentrations 5–30% onto the mesoporous phosphorous biochar, which was then thermally treated at 400ºC. Analytical techniques showed that the ZrP400 adsorbents had a high surface area (1697–2434 m²/g) and considerable porosity. The effectiveness of these adsorbents in removing the hazardous tricyclic antidepressant amitriptyline (AMT) from water was tested. At a pH of 6.52, the neutral adsorbent provided various chemical functional groups that facilitated the binding of amitriptyline. With 20 mg of adsorbent at 35ºC, the capacity for amitriptyline adsorption reached up to 585 mg/g. Adsorption equilibrium was reached within 120 min over a concentration range of 10 to 300 mg/L. Kinetic and equilibrium data showed that the adsorption was well described by the pseudo-second-order and Freundlich isotherm models, indicating that chemisorption was the primary mechanism, with physisorption also contributing significantly to amitriptyline removal. The spent adsorbent could be effectively regenerated using ethanol. Additionally, the process’s sustainability was assessed using GAPI and AGREE metrics, which confirmed its environmental friendliness, practicality, and sustainability.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01430-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143612262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction to: Evaluation of phytochemical compounds and proximate analysis of doum palm fruit (Hyphaene thebaica) blend with turmeric powder (Curcuma longa)","authors":"Temiloluwa O. Amusan,&nbsp;Oluwagbenga J. Ogunbiyi,&nbsp;Mansurat Shoge,&nbsp;Maurice Jemkur,&nbsp;Peter S. Joseph","doi":"10.1186/s13065-025-01442-0","DOIUrl":"10.1186/s13065-025-01442-0","url":null,"abstract":"","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01442-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143594713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"(Z)-N-(3-([1,1'-biphenyl]-2-yl)-4-heptyl-4-hydroxythiazolidin-2-ylidene)-4-bromobenzamide as carbonic anhydrase inhibitor: exploration of its in vitro and in silico studies","authors":"Aftab Ahmed,&nbsp;Sara Ilyas,&nbsp;Pervaiz Ali Channar,&nbsp;Syeda Abida Ejaz,&nbsp;Aamer Saeed,&nbsp;Seema Sarwar Ghumro,&nbsp;Mohamad Ahmad Saleem Khasawneh,&nbsp;Shagufta Naz Channar,&nbsp;Rabail Ujan,&nbsp;Qamar Abbas,&nbsp;Tuncer Hökelek","doi":"10.1186/s13065-025-01423-3","DOIUrl":"10.1186/s13065-025-01423-3","url":null,"abstract":"<div><p>Human Carbonic Anhydrase inhibitors (CAIs) have been clinically used to treat a variety of disorders, such as cancer, obesity, haemolytic anaemia, glaucoma, retinopathy, and epilepsy. To develop a Carbonic Anhydrase inhibitor, Iminothiazoline analogue ((<i>Z</i>)-N-(3-([1,1'-biphenyl]-2-yl)-4-heptyl-4-hydroxythiazolidin-2-ylidene)-4-bromobenzamide) was synthesized and characterized. Single crystal X-Ray diffraction studies and Hirshfeld surface analysis (HSA) were conducted to find the exact molecular structure as well as intermolecular interactions. DFT Calculations indicated the soft and reactive nature of molecule. In-Vitro carbonic anhydrase inhibition studies showed the excellent inhibition potential of <i>(Z)-</i>N-(3-([1,1'-biphenyl]-2-yl)-4-heptyl-4-hydroxythiazolidin-2-ylidene)-4-bromobenzamide (IC₅₀ value of 0.147 ± 0.03 µM). Four hydrogen bonds and a multiple hydrophobic interactions were observed between synthesized molecule and the enzyme during Molecular docking studies. Molecular dynamic simulation studies showed that Protein–ligand complex generally remained stable throughout the time. ADMET studies suggested the need of structural modification for the drug like behavior of synthesized molecule.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01423-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical study on the alkyl chain length impact of azobenzene-based photoresponsive ionic liquids","authors":"Liyao Ying,&nbsp;Zhaoyang Ju,&nbsp;Chunjin Lin,&nbsp;Pin Wang,&nbsp;Haixiang Cheng,&nbsp;Liyong Ding,&nbsp;Tianshu Chu,&nbsp;Chunxiao Gong,&nbsp;Bing Zhou,&nbsp;Mengting Yu,&nbsp;Chengsheng Ge","doi":"10.1186/s13065-025-01433-1","DOIUrl":"10.1186/s13065-025-01433-1","url":null,"abstract":"<div><p>The light-modulated isomerization and aggregation behavior of ionic liquids (ILs) in aqueous solutions holds fundamental and technological significance. Although several azobenzene-based photoresponsive ILs have been synthesized, there is still a lack of understanding regarding the aggregation mechanism, regularity of the alkyl chain length, and the position of the azobenzene (<i>cis-</i> and <i>trans-</i>) in these photoresponsive ILs. To elucidate the structure-property relationship of photoresponsive ILs, four types of azobenzene groups photosensitive ILs ([AzoC_nDMEA]Br, <i>n</i> = 2,4,6,10) in both <i>trans</i>- and <i>cis-</i> configurations were investigated by density functional theory (DFT) calculations. We investigated the geometric properties of cations, H-bonds interactions of ionic pairs, microstructures of clusters, and the interactions between ILs and water molecules. It was found that the molecular volume of <i>cis-</i> is smaller than that of <i>trans</i>- cation structures. Despite multiple H-bonds between the anions and the ammonium group of cations, longer alkyl chains weaken anion-cation interactions. The interaction energies of <i>trans</i>- <i>n</i>[AzoC₂DMEA]Br (1 ≤ <i>n</i> ≤ 4) clusters are stronger than those of <i>cis</i>-. Moreover, the interaction energy between <i>trans</i>-structures of photoresponsive ILs and water molecules is smaller than that of <i>cis-</i> structures based on the DFT calculations. The interaction energies per water molecule in the ILs-water clusters tend to saturation as the number of water molecules increases. The electrostatic interaction plays a crucial role in the stabilization of ILs and water systems. The structure-property relationship of photoresponsive ILs including the regularity of the alkyl chain length and the azobenzene position as well as the microscopic interaction mechanism of ILs and ILs-water clusters had been studied from theoretical calculation perspective. This work can contribute to an in-depth understanding of the microcosmic interactions of azobenzene-based photoresponsive ILs and aid in designing them in a “task-specific” way.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01433-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143583491","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}