Journal of Molecular Liquids最新文献

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Evaluation of platinum extraction mechanism in ionic liquids using multinuclear NMR spectroscopy 离子液体中铂萃取机理的多核磁共振评价
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-22 DOI: 10.1016/j.molliq.2025.127643
Nithya Hellar , Arunkumar Dorai , Junichi Kawamura
{"title":"Evaluation of platinum extraction mechanism in ionic liquids using multinuclear NMR spectroscopy","authors":"Nithya Hellar ,&nbsp;Arunkumar Dorai ,&nbsp;Junichi Kawamura","doi":"10.1016/j.molliq.2025.127643","DOIUrl":"10.1016/j.molliq.2025.127643","url":null,"abstract":"<div><div>Platinum group metals (PGMs), whose resources are limited, possess high economic value and are critical components in modern devices and appliances, making their recyclability essential. Ionic liquids (ILs) are safe and effective to recover and recycle PGMs from e-waste through different interaction mechanisms. This study evaluates the extraction mechanism of platinum (Pt) from aqueous media using the IL Butyl methyl imidazolium hexafluorophosphate (BMIM-PF<sub>6</sub>) through multinuclear nuclear magnetic resonance (NMR) spectroscopy. The <sup>195</sup>Pt NMR spectra for the ionic liquid phase after Pt extraction show increased intensity with increasing platinum concentration, confirming the successful extraction of Pt into the ionic liquid. Additionally, increased signal intensity in the <sup>19</sup>F NMR spectra of the aqueous phase after extraction indicates that Pt extraction occurs via an anion exchange mechanism. Our results demonstrate that NMR spectroscopy is a powerful tool for elucidating metal ion extraction mechanisms.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127643"},"PeriodicalIF":5.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthetic approaches to monocatenar and bolaform choline-based ionic liquids 单链和波拉形胆碱离子液体的合成方法
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-22 DOI: 10.1016/j.molliq.2025.127642
Mahasoa-Salina Souvenir-Zafindrajaona , Sarah Nadir , Jean-Pierre Mbakidi , Věra Jandová , Mark-Arthur Ndong , Vincent Lequart , Patrick Martin , Magdalena Bendova , Sandrine Bouquillon
{"title":"Synthetic approaches to monocatenar and bolaform choline-based ionic liquids","authors":"Mahasoa-Salina Souvenir-Zafindrajaona ,&nbsp;Sarah Nadir ,&nbsp;Jean-Pierre Mbakidi ,&nbsp;Věra Jandová ,&nbsp;Mark-Arthur Ndong ,&nbsp;Vincent Lequart ,&nbsp;Patrick Martin ,&nbsp;Magdalena Bendova ,&nbsp;Sandrine Bouquillon","doi":"10.1016/j.molliq.2025.127642","DOIUrl":"10.1016/j.molliq.2025.127642","url":null,"abstract":"<div><div>For more than three decades, ionic liquids (ILs) have already proven themselves as a promising class of materials with widespread applications in catalysis, electrochemistry, and biotechnology. Among the various types, choline-based ionic liquids have attracted considerable attention due to their unique properties and potential applications for use in pharmaceutical and biological systems. The present study addresses two different synthetic approaches used to prepare monocatenar and bolaform choline-based ionic liquids (ChILs), highlighting recent advances and challenges in this field. Nine cholinium based derivatives have been prepared, cholinium lactate and levulinate, three cholinium ester perchlorate, lactate and levulinate and four bolaforms. To obtain these bolaforms, the first approach consists of esterifying choline with an unsaturated fatty acid, followed by a cross-metathesis catalyzed by a Grubbs catalyst; the second one consists of synthesizing the fatty diacid and then esterifying it in the presence of choline. Both approaches have been discussed and preliminary physical properties (viscosities, degradation temperatures) of some of these ChILs are given.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127642"},"PeriodicalIF":5.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Dissolution kinetics of bulk nanobubbles derived from modified Epstein-Plesset theory 基于修正Epstein-Plesset理论的体纳米气泡溶解动力学
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-21 DOI: 10.1016/j.molliq.2025.127633
Yao Wang , Jun Hu , Lijuan Zhang
{"title":"Dissolution kinetics of bulk nanobubbles derived from modified Epstein-Plesset theory","authors":"Yao Wang ,&nbsp;Jun Hu ,&nbsp;Lijuan Zhang","doi":"10.1016/j.molliq.2025.127633","DOIUrl":"10.1016/j.molliq.2025.127633","url":null,"abstract":"<div><div>The dissolution dynamics of bulk nanobubbles (BNBs), which are submicron gas domains dispersed in solution, represent a complex and intriguing area of contemporary scientific research involving a multitude of interactions. While the classical Epstein-Plesset (EP) theory provides a foundational framework for understanding bubble dissolution and growth, it falls short in explaining the long-term stability of BNBs due to the pronounced effects of surface tension at nanometer scales. In this review, we refine the EP theory by first expanding our focus from the intrinsic physical properties of BNBs, such as high internal gas density, to the unique characteristics of the BNB interface, including modifications of surface tension and the non-zero polarization of water molecules. We then consider the effects of extrinsic adsorption, such as surface charges and surfactants, to explore how these factors contribute to the stability of BNBs. In particular, we analyze nanoscale surface tension variations and determine that, under Tolman-dependent surface tension, an equilibrium solution with a radius of 34 nm is achieved, which is consistent with sizes of ultra-small NBs reported by experiments. Additionally, we present a model addressing the role of water molecule polarization in BNB stability, revealing that a polarization orientation probability of 0.1448 results in an equilibrium solution for BNBs. This review aims to advance current EP theory to enhance our understanding of the stability of BNBs as observed in experiments, thereby providing a robust theoretical basis for their applications across various fields.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127633"},"PeriodicalIF":5.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869568","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, characterization and rheological properties of hydrophobically modified polyacrylamides: Effect of type, amount and distribution of hydrophobic comonomer 疏水改性聚丙烯酰胺的合成、表征及流变性能:疏水单体种类、用量及分布的影响
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-21 DOI: 10.1016/j.molliq.2025.127585
Zeinab Shirband, Mahdi Abdollahi
{"title":"Synthesis, characterization and rheological properties of hydrophobically modified polyacrylamides: Effect of type, amount and distribution of hydrophobic comonomer","authors":"Zeinab Shirband,&nbsp;Mahdi Abdollahi","doi":"10.1016/j.molliq.2025.127585","DOIUrl":"10.1016/j.molliq.2025.127585","url":null,"abstract":"<div><div>Aim of this work was to systematically investigate the effect of three factors (including hydrophobic block length, the type and amount of hydrophobic monomers) affecting on the rheology of hydrophobically modified polyacrylamide. Additionally, attempts were made to synthesize polymers with higher molecular weight and consequently higher rheological properties. Acrylamide (AM) was copolymerized with 2-acrylamido-2-methyl-1-propanesulfonic acid (AMPS) and three hydrophobic monomers of styrene (St), N-para-ethylphenylacrylamide (EφAM), and N-benzylacrylamide (BAM) using the micellar polymerization method to optimize the rheological properties of drilling fluids. The synthesized terpolymers were characterized using FT-IR and <sup>1</sup>H NMR techniques, confirming successful polymerization. Rheological properties were evaluated under various conditions, alongside dynamic light scattering (DLS), to investigate the relationship between the polymers’ microstructure and the viscosity of their aqueous solutions. The rheological behavior of the fluids was studied in tap water, divalent salt (CaCl<sub>2</sub>), and monovalent salt-saturated water (SSW), both before and after hot rolling at 250°F for 4 h. All polymer fluids showed shear-thinning behavior. After hot rolling, the polymers showed improved performance in deionized water, but their properties declined in salt-saturated water. The polymer containing the EφAM monomer demonstrated exceptional resistance to shear, salt, and high temperatures due to its unique structure and high hydrophobicity, that making it suitable for drilling fluid applications. To enhance the molecular weight and rheological properties, the optimal polymer was re-synthesized with adjustments to the initiator amount and monomer concentration. The modified polymer, AMAE’’<sub>8.1</sub>, showed enhanced resistance in salt-saturated water and exhibited properties similar to natural polymers, such as xanthan gum.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127585"},"PeriodicalIF":5.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The utility of L-cysteine-functionalized graphene oxide for the adsorptive removal of 4-nitrophenol from environmental water: An experimental and theoretical study l -半胱氨酸功能化氧化石墨烯吸附去除环境水中4-硝基苯酚的实验和理论研究
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-21 DOI: 10.1016/j.molliq.2025.127630
Abdeslam Assafi , Lamia Hejji , Youssef Aoulad El Hadj Ali , Nordin Ben Seddik , Luis Pérez-Villarejo , Pedro J. Sánchez-Soto , Badredine Souhail , Abdelmonaim Azzouz
{"title":"The utility of L-cysteine-functionalized graphene oxide for the adsorptive removal of 4-nitrophenol from environmental water: An experimental and theoretical study","authors":"Abdeslam Assafi ,&nbsp;Lamia Hejji ,&nbsp;Youssef Aoulad El Hadj Ali ,&nbsp;Nordin Ben Seddik ,&nbsp;Luis Pérez-Villarejo ,&nbsp;Pedro J. Sánchez-Soto ,&nbsp;Badredine Souhail ,&nbsp;Abdelmonaim Azzouz","doi":"10.1016/j.molliq.2025.127630","DOIUrl":"10.1016/j.molliq.2025.127630","url":null,"abstract":"<div><div>Industrial wastewater contains numerous hazardous chemicals, such as phenolic compounds, which pose significant threats to the aquatic life and the environment. In this work, L-cysteine-functionalized graphene oxide (GO@L-Cys) was prepared and employed for the adsorption of 4-nitrophenol (4-NP) in a batch-mode system. The adsorption process was optimized by varying key parameters, including contact time, adsorbent dose, salt effects, temperature, initial pH, and adsorbate concentration. The as-prepared material was characterized using SEM, FTIR, XRD, UV–Visible, and nitrogen adsorption–desorption analysis. Kinetic models [pseudo-first order (PFO), pseudo-second order (PSO), Elovich, and intraparticle-diffusion] and isotherms models (Langmuir, Freundlich, and Sips) were applied, revealing that the PFO model and Sips isotherm best described the adsorption behavior. The experimental maximum adsorption capacity at 323.15 K was determined to be 718.67 mg g<sup>−1</sup>, with the adsorption occurring endothermically and spontaneously, as confirmed by thermodynamic analysis. The adsorption mechanism was further explored through both experimental analyses—including FTIR spectroscopy before and after adsorption, the effect of initial pH,—and theoretical approaches, including density functional theory (DFT) and molecular dynamics (MD) simulations. Additional efforts were made to describe the molecular interactions, bonding characteristics, and electron density distributions using Visual Molecular Dynamics (VMD), Multiwave function, and reduced density gradient (RDG) analysis. Theoretical results indicated that the high adsorption capacity of GO@L-Cys for 4-NP is mainly attributed to hydrogen bonding, van der Waals forces, and π–π interactions. Overall, GO@L-Cys is demonstrated to be an efficient material for the removal of phenol residues from environmental water.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127630"},"PeriodicalIF":5.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electrorheological behavior of titania nanoparticles modified with iron (III) oxide 氧化铁修饰二氧化钛纳米颗粒的电流变行为
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-21 DOI: 10.1016/j.molliq.2025.127632
Jessica Pereira Soares , Sonia Letichevsky , Bluma G. Soares
{"title":"Electrorheological behavior of titania nanoparticles modified with iron (III) oxide","authors":"Jessica Pereira Soares ,&nbsp;Sonia Letichevsky ,&nbsp;Bluma G. Soares","doi":"10.1016/j.molliq.2025.127632","DOIUrl":"10.1016/j.molliq.2025.127632","url":null,"abstract":"<div><div>Iron-doped titania (Fe<sub>2</sub>O<sub>3</sub>-TiO<sub>2</sub>), with 0.5, 1.0 and 1.5 wt% of iron, was prepared using the environmentally friendly and cost-effective incipient wetness impregnation method and dispersed into silicone oil (4.0 vol%) to evaluate the electrorheological (ER) performance, using controlled shear stress (CSR) and oscillatory mode. An excellent ER response was observed for all Fe<sub>2</sub>O<sub>3</sub>/TiO<sub>2</sub>–based fluids, reaching yield stress values of around 274 Pa under an electric field strength of 4 kV/mm. Furthermore, the fluids displayed excellent reversibility and stability under the action of the electric field. The effect of the temperature on the electrorheological properties was also evaluated using an electrical field strength of 3 kV/mm. At low shear rate, the yield stress increased with the temperature, indicating an increase of the polarization of the particles. Although all particles displayed similar density, the better stability towards sedimentation was observed for the fluid containing 1.5 % Fe<sub>2</sub>O<sub>3</sub>/TiO<sub>2</sub> particle. Finally, from dielectric analysis, it was demonstrated that the dispersions provided relaxation time in the order of 10<sup>−4</sup> s, which explains the rapid ER response with on–off experiments. Considering the simple particle synthesis and the good ER response including reversibility, these nanoparticles constitute promising candidates for practical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127632"},"PeriodicalIF":5.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869569","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cytotoxic activity, caspase-3 mediated apoptosis, and PARP-1 inhibition targeted molecular modeling studies of novel imidazole-fused hydrazones 新型咪唑融合腙的细胞毒活性、caspase-3介导的细胞凋亡和PARP-1抑制靶向分子模型研究
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-21 DOI: 10.1016/j.molliq.2025.127637
Michael Tapera , Muhammed Tilahun Muhammed , Yalcin Erzurumlu , Sadeq K. Alhag , Senem Akkoc
{"title":"Cytotoxic activity, caspase-3 mediated apoptosis, and PARP-1 inhibition targeted molecular modeling studies of novel imidazole-fused hydrazones","authors":"Michael Tapera ,&nbsp;Muhammed Tilahun Muhammed ,&nbsp;Yalcin Erzurumlu ,&nbsp;Sadeq K. Alhag ,&nbsp;Senem Akkoc","doi":"10.1016/j.molliq.2025.127637","DOIUrl":"10.1016/j.molliq.2025.127637","url":null,"abstract":"<div><div>A series of imidazole-fused hydrazones were designed and synthesized as an outcome of the nucleophilic addition of thiosemicarbazide derivatives to ninhydrin. Compounds were screened in human cancer cell lines, HepG2 (liver hepatocellular carcinoma), DLD-1 (colon cancer), and A549 (lung carcinoma). Some compounds had good antiproliferative activity for example compounds <strong>4c</strong>, <strong>4i</strong>, and <strong>4 m</strong>. Particularly, compounds <strong>4c</strong> and <strong>4 m</strong> showed the most potent activity in the human colon cancer cell line with IC<sub>50</sub> values of 7.01 and 4.97 µM, respectively which is better than the prescribed drug cisplatin. In the experimental study, some of the novel compounds were found to be relatively active on Poly ADP-ribose polymerase 1 (PARP-1). This activity was assessed through immunoblotting assay, molecular docking, and molecular dynamics (MD) simulation. Immunoblotting assay data indicated that some tested compounds significantly induced the PARP-1 cleavage. Besides, qRT-PCR studies showed that selected active compounds significantly increased the mRNA expression level of BAX, whereas they decreased the Bcl-2 expression. The molecular docking revealed that the active compounds could bind to PARP-1. The MD simulation implicated that the active compounds except for <strong>4 h</strong> could remain stable inside the binding region of the enzyme during the simulation period.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127637"},"PeriodicalIF":5.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874480","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Gemini cationic pyridinium surfactants based on palm kernel oil mucilage as novel green corrosion inhibitors for pipeline steel in aerated 0.5 wt% NaCl solution under dynamic conditions: Experimental and computational studies 棕榈仁油黏液基Gemini阳离子吡啶表面活性剂在掺气0.5 wt% NaCl溶液中作为新型绿色管道钢缓蚀剂的实验与计算研究
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-21 DOI: 10.1016/j.molliq.2025.127631
Reda Abdel-Hameed , Nagah M. Abourashed , Asmaa Hegazy , Odeh A. O. Alshammari , Freah Alshammary , Kaseb D. Alanazi , Basmah H. alshammari , Tahani Y.A. alanazi , Ahmed H. Tantawy , Doaa F. Seyam , Kamal A. Soliman
{"title":"Gemini cationic pyridinium surfactants based on palm kernel oil mucilage as novel green corrosion inhibitors for pipeline steel in aerated 0.5 wt% NaCl solution under dynamic conditions: Experimental and computational studies","authors":"Reda Abdel-Hameed ,&nbsp;Nagah M. Abourashed ,&nbsp;Asmaa Hegazy ,&nbsp;Odeh A. O. Alshammari ,&nbsp;Freah Alshammary ,&nbsp;Kaseb D. Alanazi ,&nbsp;Basmah H. alshammari ,&nbsp;Tahani Y.A. alanazi ,&nbsp;Ahmed H. Tantawy ,&nbsp;Doaa F. Seyam ,&nbsp;Kamal A. Soliman","doi":"10.1016/j.molliq.2025.127631","DOIUrl":"10.1016/j.molliq.2025.127631","url":null,"abstract":"<div><div>Pipeline steel is specifically designed for long-distance fluid transportation. It is prone to corrosion caused by pitting and cracking due to its exposure to hostile operating environments. Because of this, it is challenging to administer low doses of potent inhibitors. In this study, a series of Gemini surfactants (GSS-2, −4, −6) based on palm kernel oil mucilage as novel green corrosion inhibitors was eco-friendly prepared and characterized, then tested as a green corrosion inhibitor for pipeline steel in an aerated 0.5 wt% NaCl solution. The results showed that GSS surfactants act as excellent inhibitors in the tested conditions, with inhibition efficiency reaching 97.06, 98.02, and 98.66 % after three days by weight loss measurements for the optimum concentration (10<sup>-5</sup>M) of GSS-2, GSS-4, and GSS-6, respectively. Additionally, it was approved that these surfactants obey Langmuir adsorption isotherm and exhibit physico-chemical adsorption properties, with ΔG<sub>ads</sub> values ranged from −51.31 to −56.48 kJ/mol. The pipeline steel corrosion showed lower entropy, lower enthalpy, and lower activation energy with the GSS inhibitors. The most effective GSS-6 surfactant lowered the reaction entropy, enthalpy and activation energy from −163.51 to −199.51 J.mol<sup>−1</sup>.K<sup>−1</sup>, from 23.71 to 18.24 kJ.mol<sup>−1</sup> and from 26.38 to 20.91 kJ.mol<sup>−1</sup>, respectively. Both SEM-EDX and XPS analyses proved the interaction of GSS molecules with the pipeline steel surface. The molecular geometries and inhibitory effectiveness of corrosion inhibitors GSS-2, GSS-4, and GSS-6 were investigated through density functional theory (DFT) calculations and Monte Carlo (MC) simulations. Monte Carlo simulations confirm that adsorption is driven by interactions with chloride ions, oxygen, and nitrogen atoms, with GSS-6 demonstrating the highest adsorption energy. The results obtained from theoretical calculations establish GSS-6 as the most effective inhibitor, which consists of experimental data.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127631"},"PeriodicalIF":5.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Weak hydrogen bonds (π⋯HOH, CH⋯OH2) in aqueous medium and their dependence on solute’s charge polarity 水介质中的弱氢键(π⋯HOH, CH⋯OH2)及其对溶质电荷极性的依赖
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-21 DOI: 10.1016/j.molliq.2025.127629
Anisha Bandyopadhyay, Jahur Alam Mondal
{"title":"Weak hydrogen bonds (π⋯HOH, CH⋯OH2) in aqueous medium and their dependence on solute’s charge polarity","authors":"Anisha Bandyopadhyay,&nbsp;Jahur Alam Mondal","doi":"10.1016/j.molliq.2025.127629","DOIUrl":"10.1016/j.molliq.2025.127629","url":null,"abstract":"<div><div>Weak hydrogen bond interactions (π⋯HOH and CH⋯OH<sub>2</sub>) of benzene (Bz) and π-electron containing molecular ions tetraphenylborate (TPB<sup>−</sup>) and tetraphenylphosphonium (TPP<sup>+</sup>) are investigated in aqueous medium using Raman difference spectroscopy with simultaneous curve fitting analysis (Raman-DS-SCF), molecular dynamic simulation and density functional theory (DFT) calculation. The OH stretch spectra of the hydration water, extracted from their experimental Raman spectra of Bz, TPB<sup>−</sup>, and TPP<sup>+</sup> (20 – 40 mM), show distinct π-hydrogen bond (π⋯HOH) with the phenyl ring, which is assignable to the water that approaches the phenyl ring axially (C<sub>6</sub> axis). The strength of the π⋯HOH bond varies as TPP<sup>+</sup> &lt; Bz &lt; TPB<sup>−</sup>. The interaction of water with the phenyl-CH (equatorial hydration along C<sub>2</sub> axes) is reflected in the blue-shift of the C–H stretch, called blue-shifted hydrogen bond (CH⋯OH<sub>2</sub>). Strength of the (phenyl)CH⋯OH<sub>2</sub> interaction follows an opposite order to that of the π⋯HOH (TPP<sup>+</sup> &gt; Bz &gt; TPB<sup>−</sup>). These hydration shell interactions are in agreement with the MD simulation and DFT results. The 3200 cm<sup>−1</sup> region of the OH stretch band is enhanced in hydration shell of TPP<sup>+</sup> but diminished in Bz and TPB<sup>−</sup>, revealing reinforced collective vibration of water in the vicinity of TPP<sup>+</sup> and loss of the same in the vicinity of Bz and TPB<sup>−</sup>.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127629"},"PeriodicalIF":5.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874486","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Kinetic and HPLC-MS analyses revealed the catalysis behavior of total saponins from MOF-based solid acids 动力学和HPLC-MS分析揭示了mof基固体酸对总皂苷的催化行为
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-04-21 DOI: 10.1016/j.molliq.2025.127635
YanXiao Zhang , XiaoNing Gao , Juan Xu , Lu Feng
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