Journal of Solution Chemistry最新文献

筛选
英文 中文
Thermodynamic Properties of Binary Liquid Systems of Pyridine and 2-Alcohols at Varying Temperatures 吡啶和2-醇二元液体体系在不同温度下的热力学性质
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-07-07 DOI: 10.1007/s10953-025-01473-0
Razia Shamshad Begum, Donthula Sumalatha, Kasturi Srinivas, Jagadeesh Kumar Ega
{"title":"Thermodynamic Properties of Binary Liquid Systems of Pyridine and 2-Alcohols at Varying Temperatures","authors":"Razia Shamshad Begum,&nbsp;Donthula Sumalatha,&nbsp;Kasturi Srinivas,&nbsp;Jagadeesh Kumar Ega","doi":"10.1007/s10953-025-01473-0","DOIUrl":"10.1007/s10953-025-01473-0","url":null,"abstract":"<div><p>Thermophysical properties such as density (<i>ρ</i>), and viscosity (<i>η</i>) of pure components and binary mixtures of pyridine (PY) with 2-alcohols viz., 2-propanol (2-PPL), 2-butanol (2-BTL), and 2-pentanol (2-PTL) were measured over the entire range of composition of pyridine at varying temperatures <i>T</i> = (298.15, 303.15 and 308.15) K and at pressure 0.1 MPa. Using measured data, excess molar volume (<span>({V}_text{m}^text{E})</span>), and viscosity variation (∆<i>η</i>) were derived and correlated to the Redlich–Kister (R–K) polynomial equation. Further, the apparent molar volumes (<span>({V}_{text m,varnothing ,1})</span> and <span>({V}_{text m,varnothing ,2})</span>), partial molar volumes (<span>({overline{V} }_{text m,1})</span> and <span>({overline{V} }_{text m,2})</span>), and excess partial molar volumes (<span>({overline{V} }_{text m,1}^{text E})</span> and <span>({overline{V} }_{text m,2}^{text E})</span>) values were also derived. These characteristics are employed to explain the emergence of new intermolecular interactions (H-bonding, packing efficiency, and OH–π interaction) between dissimilar molecules. Over the whole range of pyridine composition, the <span>({V}_text{m}^text{E})</span> values showed a negative trend, while the ∆<i>η</i> values showed a positive trend. Furthermore, using thermodynamic results, discuss about how temperature affects molecular interactions between molecules.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 9","pages":"1226 - 1251"},"PeriodicalIF":1.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Thermodynamic and Spectroscopic Studies on Binary Liquid Mixtures of Glycerol and Isomeric Butanols at (293.15–318.15) K (293.15-318.15) K下甘油和异构丁醇二元液体混合物的热力学和光谱研究
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-07-06 DOI: 10.1007/s10953-025-01467-y
Mandala Ramadevi, Siddoju Kavitha, Jagadeesh Kumar Ega, Bolloju Satheesh, Tangeda Savitha Jyostna
{"title":"Thermodynamic and Spectroscopic Studies on Binary Liquid Mixtures of Glycerol and Isomeric Butanols at (293.15–318.15) K","authors":"Mandala Ramadevi,&nbsp;Siddoju Kavitha,&nbsp;Jagadeesh Kumar Ega,&nbsp;Bolloju Satheesh,&nbsp;Tangeda Savitha Jyostna","doi":"10.1007/s10953-025-01467-y","DOIUrl":"10.1007/s10953-025-01467-y","url":null,"abstract":"<div><p>In the present study, the density (<i>ρ</i>) and dynamic viscosity (<i>η</i>) of binary liquid mixtures such as glycerol (GLY) + isomers of butanol (1-butanol (1-BU), 2-butanol (2-BU), and tert-butanol (T-BU)) were experimentally measured as a function of glycerol mole fraction at <i>T</i> = (293.15 to 318.15) K and a pressure of 0.1 MPa. Using these experimental data, the deviation in viscosity (<i>∆η</i>), molar volume (<span>({V}_{text m})</span>), excess molar volume (<span>({V}_text{m}^text{E})</span>), apparent molar volumes (<span>({V}_{text {m},varnothing ,1})</span> and <span>({V}_{text {m},varnothing ,2})</span>), partial molar volumes (<span>({overline{V} }_{text {m},1})</span> and <span>({overline{V} }_{text {m},2})</span>), and excess partial molar volumes (<span>({overline{V} }_{text {m},1}^{text E})</span> and <span>({overline{V} }_{text {m},2}^{text E}))</span> values were calculated. The observed <span>({V}_text{m}^text{E})</span> and <i>∆η</i> results were associated with the Redlich–Kister (R-K) model. Further, the <span>({V}_text{m}^text{E})</span> values were interpreted using the Prigogine–Flory–Patterson (PFP) model. The obtained <span>({V}_text{m}^text{E})</span> showed a negative deviation, and ∆<i>η</i> showed a positive deviation over the entire composition range of glycerol. The derived parameters in binary mixtures are affected by H-bonding. Moreover, the development of new H-bonding interactions between unlike molecules was further described using <sup>1</sup>H-NMR spectroscopy studies.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 9","pages":"1149 - 1181"},"PeriodicalIF":1.3,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Calorimetric Analysis of the Interaction of Endocrine-Disrupting Chemicals with Cyclodextrins 内分泌干扰物与环糊精相互作用的量热分析
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-06-30 DOI: 10.1007/s10953-025-01466-z
Margaret K. Meadows, Alexa E. Richardson, Oneeka Kohli
{"title":"Calorimetric Analysis of the Interaction of Endocrine-Disrupting Chemicals with Cyclodextrins","authors":"Margaret K. Meadows,&nbsp;Alexa E. Richardson,&nbsp;Oneeka Kohli","doi":"10.1007/s10953-025-01466-z","DOIUrl":"10.1007/s10953-025-01466-z","url":null,"abstract":"<div><p>Endocrine-disrupting chemicals (EDCs) leach from consumer products, are persistent in the environment, and are implicated in adverse health outcomes. Commonly suspected to be xenoestrogens, binding and subsequent removal of EDCs such as bisphenol A (BPA), bisphenol S (BPS), parabens, nonylphenols, triclosan, and phthalates is important for both human and environmental health. Cyclodextrins (CDs) are known to bind estrogens and the EDCs bisphenol A and bisphenol S. We investigated the host–guest interactions of α-, β-, and γ- CDs with a range of suspected xenoestrogens via isothermal titration calorimetry (ITC) in aqueous solution and calculated binding stoichiometry, association constants, Gibbs free energy, enthalpy, and entropy for each EDC-CD pair. We found the strongest complexation between the suspected xenoestrogens and β-CD, with no significant interaction observed with any of the selected EDCs and α-CD and only two EDCs showing complexation with γ-CD. Those EDCs that exhibit higher binding may be more likely to adopt an estrogen-like conformation in aqueous solution, and we anticipate these data will provide information useful for future research in removing these harmful chemicals from the environment.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 9","pages":"1137 - 1148"},"PeriodicalIF":1.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10953-025-01466-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905094","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Solid–Liquid Equilibrium of TKX-50 in Three Binary Solvents: Experiments, Correlation, Thermodynamic Analysis, Hansen Solubility Parameter and Molecular Simulation TKX-50在三种二元溶剂中的固液平衡:实验、相关性、热力学分析、Hansen溶解度参数和分子模拟
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-06-20 DOI: 10.1007/s10953-025-01469-w
Bo Wang, Jun Wang, Xiao Ma, Guan-chao Lan, Jian-long Wang, Li-zhen Chen
{"title":"Solid–Liquid Equilibrium of TKX-50 in Three Binary Solvents: Experiments, Correlation, Thermodynamic Analysis, Hansen Solubility Parameter and Molecular Simulation","authors":"Bo Wang,&nbsp;Jun Wang,&nbsp;Xiao Ma,&nbsp;Guan-chao Lan,&nbsp;Jian-long Wang,&nbsp;Li-zhen Chen","doi":"10.1007/s10953-025-01469-w","DOIUrl":"10.1007/s10953-025-01469-w","url":null,"abstract":"<div><p>The solubility of dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate (TKX-50) in three binary mixed solvents (ethanol + H<sub>2</sub>O, DMSO + H<sub>2</sub>O, and DMF + H<sub>2</sub>O) was determined using a laser dynamic monitoring technique at various temperatures ranging from 293.15 to 333.15 K and at atmospheric pressure (P = 0.1 MPa). The results show that the solubility of TKX-50 in mixed solvents increases with temperature, decreases with increasing water content in DMSO + H<sub>2</sub>O and DMF + H<sub>2</sub>O, and increases with increasing water content in ethanol + H<sub>2</sub>O. The experimental solubility data were used for correlation analysis using the Modified Apelblat equation, van’t Hoff equation, CNIBS/R-K equation, and Jouyban–Acree–Apelblat equation. All of these models yielded satisfactory results in binary solvents. Subsequently, the effects of hydrogen bonding, solvent polarity, and intermolecular interaction forces on the dissolution behavior of TKX-50 were analysed using Hansen solubility parameter (HSPs), Hirshfeld surface analysis (HS), and molecular electrostatic potentials (MEPs). In addition, the thermodynamic properties enthalpy, entropy, and Gibbs energy were calculated and discussed based on experimental data.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 8","pages":"1103 - 1136"},"PeriodicalIF":1.3,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Structural Effect of Potassium Dihydrogen Citrate on the Interactions of Imidazolium Based Ionic Liquids with Water 柠檬酸二氢钾对咪唑基离子液体与水相互作用的结构影响
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-06-19 DOI: 10.1007/s10953-025-01465-0
Braja B. Nanda, Sudhansu Sekhar Pattnaik, Binita Nanda, Malabika Talukdar
{"title":"Structural Effect of Potassium Dihydrogen Citrate on the Interactions of Imidazolium Based Ionic Liquids with Water","authors":"Braja B. Nanda,&nbsp;Sudhansu Sekhar Pattnaik,&nbsp;Binita Nanda,&nbsp;Malabika Talukdar","doi":"10.1007/s10953-025-01465-0","DOIUrl":"10.1007/s10953-025-01465-0","url":null,"abstract":"<div><p>The main objective of this study is to understand the effect of a bio medically important organic salt on molecular interactions of ionic liquids. Volumetric and ultra-acoustic studies of two immidazolium based ionic liquids, 1-butyl-3 methyl imidazolium chloride and 1-ethyl-3-methyl imidazolium ethyl sulphate are carried out in presence of potassium dihydrogen citrate. Experimentally obtained and derived parameters are analysed in the light of ionic, hydrophilic, and hydrophobic interactions taking place between different ionic, polar, and nonpolar segments of the ILs and the citrate salt. The effect of the said salt on the interactions of the ILs with water are explored in terms of apparent molar volume <span>({(V}_{phi }))</span>, partial molar volume <span>(({V}_{phi }^{0})</span>), and partial molar expansibility <span>({(E}_{phi }^{0}))</span>, compressibility and apparent compressibility behaviour of solution at different concentrations <span>({{(K}_{s} text{and} K}_{phi ,s}))</span> and at infinite dilution <span>(({{K}_{s }^{0} text{and} K}_{phi ,s}^{0})</span>). Transfer values are calculated to understand the solute–co-solute interactions and overlapping of hydration co-spheres. Hydration numbers are calculated to reinforce the compressibility data. Structural changes of water induced by the solute–co-solute and solute–solvent interactions are determined by the magnitude and sign of well-known Hepler’s constant.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 8","pages":"1061 - 1102"},"PeriodicalIF":1.3,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145167378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Thermodynamic and Computational Studies of Binary Liquid Systems of Benzyl Acetate with 1-Alcohols at Varying Temperatures 变温度下醋酸苄酯与1-醇二元液体体系的热力学和计算研究
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-06-17 DOI: 10.1007/s10953-025-01463-2
Ramachandra Rao Panem, Sreenu Dharavath, Kavitha Siddoju, Satheesh Bolloju, Savitha Jyostna Tangeda
{"title":"Thermodynamic and Computational Studies of Binary Liquid Systems of Benzyl Acetate with 1-Alcohols at Varying Temperatures","authors":"Ramachandra Rao Panem,&nbsp;Sreenu Dharavath,&nbsp;Kavitha Siddoju,&nbsp;Satheesh Bolloju,&nbsp;Savitha Jyostna Tangeda","doi":"10.1007/s10953-025-01463-2","DOIUrl":"10.1007/s10953-025-01463-2","url":null,"abstract":"<div><p>Thermophysical properties such as density, and speed of sound of binary liquid systems of benzyl acetate (BZA) with 1-alkanols (1-propanol (PPL), 1-butanol (BTL), 1-pentanol (PTL), 1-hexanol (HXL), and 1-heptanol (HPL) at <i>T</i> = (298.15 to 308.15) K under atmospheric pressure, were reported complete composition of benzyl acetate. Using experimental data, thermodynamic properties like molar volume (<span>({V}_{text{m}})</span>), excess molar volume (<span>({V}_{text{m}}^text{E})</span>), apparent molar volumes (<span>({V}_{text{m},varnothing ,1})</span> and <span>({V}_{text{m},varnothing ,2})</span>), acoustic impedance (<i>Z</i>), isentropic compressibility (<span>({k}_{text{s}})</span>), intermolecular free length (<i>L</i><sub>f</sub>), excess isentropic compressibility (<span>({k}_{text{s}}^{text{E}})</span>), and excess intermolecular free length (<span>({L}_{text{f}}^{text{E}})</span>) were considered. Using these data, we may forecast the formation of new molecular interactions between dissimilar components, as well as explain how temperature influences those interactions. Further, the <span>({V}_{text{m}}^{text{E}})</span>, and <i>∆κ</i><sub>s</sub> variables were fitted using the Redlich–Kister (R–K) equation. Furthermore, the geometrical structure of the monomer and all conceivable H-bonded (molecular interaction) dimers is fully optimized using density functional theory with the Lee–Yang–Parr correlation function (B3LYP) and the 6-311++G(d, p) basis set. An extensive examination of the computational results is carried out to confirm the complex formation through H-bonding.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 8","pages":"1026 - 1060"},"PeriodicalIF":1.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Physicochemical Properties, Computational Chemistry and Molecular Interactions of 1,2-Propanediamine + Hexylene Glycol Binary System 1,2-丙二胺+己二醇二元体系的物理化学性质、计算化学及分子相互作用
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-06-03 DOI: 10.1007/s10953-025-01461-4
Bo Zhang, Yingyue Teng, Mengchao Feng, Enna Wang, Liming Chai, Qiang Li, Jianbin Zhang
{"title":"Physicochemical Properties, Computational Chemistry and Molecular Interactions of 1,2-Propanediamine + Hexylene Glycol Binary System","authors":"Bo Zhang,&nbsp;Yingyue Teng,&nbsp;Mengchao Feng,&nbsp;Enna Wang,&nbsp;Liming Chai,&nbsp;Qiang Li,&nbsp;Jianbin Zhang","doi":"10.1007/s10953-025-01461-4","DOIUrl":"10.1007/s10953-025-01461-4","url":null,"abstract":"<div><p>This study measured the density (<i>ρ</i>) and viscosity (<i>η</i>) of the binary system at pressures of 1005 hPa (Tianjin, China) over the temperature range of 298.15 K to 318.15 K, with 5 K increments, and systematically analyzed its thermophysical properties and intermolecular interactions. The excess molar volume (<span>({{V}}_{text{m}}^{text{E}})</span>) was calculated based on the density data, and the most stable molar ratio of 1,2-PDA to HG was determined to be 2:3. The viscosity deviation (Δ<i>η</i>) and thermodynamic properties were calculated based on the viscosity data, and the molecular dynamic characteristics were analyzed. Spectroscopic characterization (FTIR and <sup>1</sup>H NMR) and density functional theory (DFT) calculations confirmed the presence of hydrogen bonding between 1,2-PDA and HG in the form of [–OH···NH<sub>2</sub>–]. This study fills a research gap in the thermodynamic and dynamic properties of the 1,2-PDA and HG binary system, providing new insights into intermolecular interactions in complex molecular systems and offering valuable guidance for applications in the chemical and materials fields.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 8","pages":"998 - 1025"},"PeriodicalIF":1.3,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Design and Sensing Properties of New Dicyanoisophorone-based Conjugated Azo Dyes: Solvatochromism and Cyanide Ion Detection 新型双氰异膦酮偶氮染料的设计与传感性能:溶剂变色与氰化物离子检测
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-05-29 DOI: 10.1007/s10953-025-01457-0
Kajal R. Gaikwad, Pramod B. Thakur
{"title":"Design and Sensing Properties of New Dicyanoisophorone-based Conjugated Azo Dyes: Solvatochromism and Cyanide Ion Detection","authors":"Kajal R. Gaikwad,&nbsp;Pramod B. Thakur","doi":"10.1007/s10953-025-01457-0","DOIUrl":"10.1007/s10953-025-01457-0","url":null,"abstract":"<div><p>This research investigates the development and sensing characteristics of innovative conjugated azo dye derivative obtained from dicyanoisophorones. This compound represents push–pull molecules with a donor-π-acceptor (D-π-A) structure. In our approach, we utilized Resorcinol as an electron-donating component, while strategically placing the cyano acceptor and diazo groups as donor units. The synthesized compound demonstrated significant solvatochromism, with their emission spectra ranging from green to red, indicating high responsiveness to environmental polarity. Furthermore, the addition of a dicyanovinyl group to a compound resulted in a highly sensitive colorimetric and fluorescent detector for cyanide ions, which induced a shift towards shorter wavelengths in the emission spectrum.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Synthesis, characterization, and applications of dicyanoisophorone-based conjugated azo dyes (Probe 1)</p></div></div></figure></div></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 8","pages":"985 - 997"},"PeriodicalIF":1.3,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145170375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Investigation of the Influence of Solvent Polarity and Temperature on the Vibrational Spectra, Photophysical Properties, Optical, and Thermodynamic Characteristics of 1-Benzofuran: A Density Functional Theory Approach 溶剂极性和温度对1-苯并呋喃的振动光谱、光物理性质、光学和热力学特性影响的研究:密度泛函方法
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-05-27 DOI: 10.1007/s10953-025-01454-3
Shallo Fekadu, Alemu Kebede, Abebe Belay, Umer Sherefedin, Kebede Shenkute, Diriba Tsegaye, Mintesinot Tesfaye, Yeshanew Fikre
{"title":"Investigation of the Influence of Solvent Polarity and Temperature on the Vibrational Spectra, Photophysical Properties, Optical, and Thermodynamic Characteristics of 1-Benzofuran: A Density Functional Theory Approach","authors":"Shallo Fekadu,&nbsp;Alemu Kebede,&nbsp;Abebe Belay,&nbsp;Umer Sherefedin,&nbsp;Kebede Shenkute,&nbsp;Diriba Tsegaye,&nbsp;Mintesinot Tesfaye,&nbsp;Yeshanew Fikre","doi":"10.1007/s10953-025-01454-3","DOIUrl":"10.1007/s10953-025-01454-3","url":null,"abstract":"<div><p>1-Benzofuran is a heterocyclic compound with fused benzene and furan rings that is used in materials science, nonlinear optics, drug development and pharmacology. This study investigated how solvent polarity and temperature affect vibrational spectra, photophysical properties, and thermodynamic behavior. Using semiempirical, Hartree–Fock, and DFT (B3LYP) methods with basis sets such as 6–31 + G (d,p), 6–311 + G (d,p), and aug-cc-pVDZ, it was found that solvent polarity influenced bond angles, bond lengths, dipole moments, HOMO‒LUMO gaps, and thermodynamic properties. Solvation effects in water were observed in the FT-IR and FT-Raman spectra, with peak shifts due to hydrogen bonding. The electrostatic potential map revealed electrophilic and nucleophilic regions important for receptor binding. The nonlinear optical properties increased significantly with increasing solvent polarity, reaching α = 230.14 a.u. and β = 314.02 a.u. in polar solvents. As the temperature increased from 100 to 1000 K, the heat capacity, enthalpy, and entropy increased, leading to instability. The absorption spectra showed peaks at 240–300 nm in polar solvents, with a bathochromic shift of 5.11 nm. This study offers insights into the photophysical and optical properties of 1-benzofuran in different solvents and at different temperatures.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 8","pages":"951 - 984"},"PeriodicalIF":1.3,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145170712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Micellar-Assisted Oxidation of D-Glucose by Imidazolium Fluorochromate in a 50% (v/v) Aqueous Acetic Acid Medium: A Kinetic and Mechanistic Approach 在50% (v/v)醋酸水溶液中咪唑氟铬酸盐胶束辅助氧化d -葡萄糖:动力学和机理研究
IF 1.3 4区 化学
Journal of Solution Chemistry Pub Date : 2025-05-24 DOI: 10.1007/s10953-025-01455-2
Ashish Tomar, Unik Arora, Jai Veer Singh
{"title":"Micellar-Assisted Oxidation of D-Glucose by Imidazolium Fluorochromate in a 50% (v/v) Aqueous Acetic Acid Medium: A Kinetic and Mechanistic Approach","authors":"Ashish Tomar,&nbsp;Unik Arora,&nbsp;Jai Veer Singh","doi":"10.1007/s10953-025-01455-2","DOIUrl":"10.1007/s10953-025-01455-2","url":null,"abstract":"<div><p>This work examined the impact of sodium dodecyl sulfate (SDS) surfactant on the oxidation kinetics of D-glucose employing imidazolium fluorochromate (IFC) as the oxidant. The experiments were conducted under pseudo-first-order conditions at 30 °C, with D-glucose in a significantly higher concentration than IFC. The solvent medium used was 50% (v/v) aqueous acetic acid. The reaction demonstrated a first-order dependence on [IFC] and [HClO<sub>4</sub>]. The order for [D-glucose] oxidation kinetics was slightly less than one. Perchloric acid acted as a catalyst in this process. The addition of acrylonitrile had no effect on rate constants (<i>k</i><sub>obs</sub>). <i>k</i><sub>obs</sub> decreased with an increase in the concentration of Mn(II) ions. An increase in the dielectric constant of the medium had an inverse effect on <i>k</i><sub>obs</sub>. The initial increase in [SDS] led to a corresponding rise in <i>k</i><sub>obs</sub>, though a saturation in <i>k</i><sub>obs</sub> was observed for elevated [SDS]. The Menger-Portnoy and Piszkiewicz models were used to quantitatively assess the experimental results. The binding constant (<i>K</i><sub>p</sub>), cooperativity index (<i>n</i>), and various thermodynamic parameters in the presence of SDS were calculated. Infrared and mass spectroscopy were used to ascertain D-gluconolactone as the primary product of the reaction. Based on these findings, a reaction scheme has been suggested.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 7","pages":"881 - 905"},"PeriodicalIF":1.3,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145144740","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信