Article
Biochemistry & Molecular Biology
Christopher M. Burba, Hai-Chou Chang
Summary: Confinement effects on the magnetoresponsive ionic liquid [C(2)mim]FeCl4 are investigated from thermal, spectroscopic, and magnetic perspectives. The study reveals that placing the ionic liquid inside mesoporous silica has a significant impact on its response to temperature, pressure, and magnetic fields. Confinement also impedes ion transport.
Article
Chemistry, Physical
Yuxin Jiang, Xinyuan Zhang, Xianzhen Xu, Shida Gong, Zonghua Wang, Yu Zhou
Summary: Studies have shown that mixing two or more ionic liquids (IL) to form IL mixtures has become a new research hotspot for designing ILs with desirable properties. However, there have been fewer fundamental studies on the interactions and mixing behaviors of IL mixtures. In this work, two ILs containing the same cation [EMIM]+ were used to prepare IL mixtures, and their mixing behavior was investigated through experimental methods and quantum chemical calculations. The main conclusions are: (1) DMSO forms stronger hydrogen bonds with EMIMTFSI than with EMIMBF4. (2) The addition of EMIMBF4 weakens the hydrogen bonding interactions in the EMIMTFSI-EMIMBF4 system and strengthens the coulombic interactions. (3) With dilution, the C2-H bond experiences the smallest changes, suggesting that it remains the main interaction site. (4) New formation complexes between EMIMBF4 and EMIMTFSI were confirmed through excess infrared spectra.
Article
Chemistry, Physical
T. Srinivasa Krishna, P. V. V. S. Rama Rao, K. Narendra, D. Bala Karuna Kumar, D. Ramachandran
Summary: This work discusses the densities and speeds of sound of binary mixtures of 1- butyl -3-methylimidazolium Tetrafluroborate ionic liquid with Ethyl acetate at different temperatures. Molecular interactions and the effect of temperature on interactions are analyzed through excess properties such as excess molar volumes, excess isentropic compressibility, excess speeds of sound, excess molar isentropic compressibility, and excess isobaric thermal expansion. The experimental results are adequately fitted with the Redlich-Kister polynomial equation.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Baoyou Liu, Xinyu Wang, Jie Tian, Peiwen Zhang, Huilong Yang, Nanxi Jin
Summary: （English Summary:）
This study investigates the viscosity and absorption capacity of binary blends composed of [EMIM][TFA] and TEA at various mole fractions, revealing that a mole fraction of 0.58 leads to optimal performance in terms of both viscosity and absorption.
Article
Thermodynamics
Yicang Guo, Fengming Shi, Qipeng Shu, Xiaoyong Yue, Cheng Wang, Lei Tao, Jinlong Li
Summary: This study experimentally determined the liquid-liquid equilibrium data for several ionic liquids and their mixtures, showing improved separation performance compared to traditional sulfolane solvent. The selected ionic liquids exhibited higher molar distribution coefficient or selectivity, suggesting they could be potential substitutes for sulfolane in industrial applications.
FLUID PHASE EQUILIBRIA
(2021)
Article
Thermodynamics
Antonio Marcilla, Maria del Mar Olaya, Paloma Carbonell-Hermida, Marta K. Wojtczuk, Hector Rodriguez, Eva Rodil, Ana Soto
Summary: Several physical properties and isobaric vapor-liquid equilibria were measured for a binary system of acetone and the ionic liquid 1-ethyl-3-methyl-imidazolium acetate. Liquid-liquid equilibria data were also measured. The study proposed a new model with a correction term based on the analysis of excess Gibbs energy, which could simultaneously correlate both sets of equilibrium data with high accuracy.
FLUID PHASE EQUILIBRIA
(2022)
Article
Materials Science, Paper & Wood
Nora S. Alrefaei, Peter J. Hine, Michael E. Ries
Summary: This study investigated the dissolution of hemp yarns in an ionic liquid and found that the dissolution process is affected by time and temperature. The yarns were observed to swell in water, and the swelling ratios of different regions were measured. Additionally, the study discovered that the growth of the coagulated region follows a diffusion process, which can be modeled mathematically.
Article
Food Science & Technology
Reza Mostafazadeh, Ali Ghaffarinejad, Fariba Tajabadi
Summary: In this study, a modified electrode was developed for the determination of caffeic acid in food samples. The sensor exhibited high sensitivity, outstanding selectivity, and long-term stability, confirming its reliability for the detection of caffeic acid in real samples.
FOOD AND CHEMICAL TOXICOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Wenbo Li, Yilin Wang, Dongchen Li, Jiachi Jiang, Kunlan Li, Kaili Zhang, Qingda An, Shangru Zhai, Ligang Wei
Summary: The oxidative depolymerization of alkali lignin in the [C(2)C(1)im]OAc system under mild conditions was successful, with the addition of water further improving reaction efficiency. The system allowed for the breakdown of specific inter-unit linkages of lignin, resulting in residual lignin with low molecular weight and narrow polydispersity index. The [C(2)C(1)im]OAc-based system proved to be a simple and efficient catalytic system for lignin oxidative depolymerization.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Engineering, Chemical
Manish Maurya, Praveenkumar Sappidi, Jason E. Bara, C. Heath Turner
Summary: The structures and conformations of imidazolium ionene polymers solvated in 1-ethyl-3-methylimidazolium ionic liquids were investigated using molecular dynamics simulations. The study revealed that the choice of anion in the ionic liquid affects the extension of the ionene chains, and the configuration and dynamics of the ionenes depend on the functionality and architecture of the chain.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Electrochemistry
Wu Zhang, Batric Pesic
Summary: The electrochemistry of PdCl2 in the ionic liquid was studied using the RDE technique, revealing the processes of Pd electrodeposition and electrodissolution. A mechanism for nucleation and growth stages was proposed, showing aggregative growth of Pd nanoclusters.
ELECTROCHIMICA ACTA
(2021)
Article
Materials Science, Paper & Wood
Yunhao Liang, James E. Hawkins, Michael E. Ries, Peter J. Hine
Summary: This study investigated the dissolution of cotton fibres in the ionic liquid [C2mim][OAc], showing that the resulting coagulated fraction had a crystal structure predominantly of cellulose II. Despite differences in growth patterns of the coagulated fraction for three distinct fibre arrangements, all could be shifted to form master curves using Time-Temperature Superposition, with very similar activation energies determined.
Article
Thermodynamics
D. A. Kalinyuk, A. I. Druzhinina, L. A. Tiflova, O. V. Dorofeeva, Y. V. Golubev, D. Yu Iliyn, K. D. Semavin, N. S. Chilingarov
Summary: A comprehensive thermodynamic study was conducted on two ionic liquids, EmimCl and BmimCl, using experimental and calculation methods. Various thermodynamic functions, such as standard entropy, heat content, and Gibbs energy, were calculated for both crystalline and liquid phases of EmimCl and BmimCl. Melting parameters and standard enthalpies of dissolution were measured, and standard enthalpies, entropies, and Gibbs energies of formation were calculated. The obtained thermodynamic characteristics were analyzed and compared with literature data.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Environmental Sciences
Lei Wang, Di Wu, Zhenyang Yu, Shidi Huang, Jing Zhang
Summary: In this study, the reproductive effects of 1-ethyl-3-methylimidazolium hexafluorophosphate ([C2mim]PF6) on Caenorhabditis elegans were measured in 11 generations to explore the multi-generational effects. The results showed concentration-dependent hormetic effects and generation-dependent hormetic effects. Trans-generational effects were also observed, with common inhibitions in the great-grand-daughters of the exposed generations. Biochemical analysis revealed changes in hormones and hormone-like substances, as well as the involvement of precursor molecules and essential proteins for reproduction.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Electrochemistry
V. A. Elterman, P. Yu Shevelin, L. A. Yolshina, A. Borozdin
Summary: The mechanism of aluminium reduction in chloroaluminate ionic liquids has revealed heterogeneous kinetics with limiting current values increasing with the concentration of Al2Cl7- anions. Homogeneous chemical reactions may precede the electrochemical reduction of aluminium. Reduction of aluminium from different anions occurs at different overvoltages, with diffusion coefficients of Al2Cl7- anions evaluated at various concentrations. The diffusion layer thickness decreases as the concentration of Al2Cl7- increases.
ELECTROCHIMICA ACTA
(2021)
Review
Water Resources
Elisabeth S. Gruber, Vanessa Stadlbauer, Verena Pichler, Katharina Resch-Fauster, Andrea Todorovic, Thomas C. Meisel, Sibylle Trawoeger, Oldamur Holloczki, Suzanne D. Turner, Wolfgang Wadsak, A. Dick Vethaak, Lukas Kenner
Summary: In this review article, the potential adverse health effects of ingested micro- and nanoplastics (MNPs) are summarized, along with discussions on analytical and molecular modeling tools and bioethical perspectives. Prominent research questions are also mapped out.
EXPOSURE AND HEALTH
(2023)
Article
Chemistry, Medicinal
Tom Froembgen, Jan Blasius, Vahideh Alizadeh, Alain Chaumont, Martin Brehm, Barbara Kirchner
Summary: We introduce a novel cluster analysis implemented in our open-source software TRAVIS, and its application to realistic and complex chemical systems. The cluster analysis algorithm solely relies on atom distances and demonstrates size-independence as well as universality in the clustering behavior of pure water in both classical and ab initio molecular dynamics simulations. The cluster analysis is also successfully applied to analyze the clustering of individual components and mixture of [C2C1Im][OAc] ionic liquid with water.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Multidisciplinary
Paul Zaby, Jan Blasius, Anna K. Mueller, Steven P. Nolan, Oldamur Holloczki
Summary: The formation mechanism of metal-N-heterocyclic carbene (NHC) complexes from imidazolium salts in the presence of weak bases was investigated through theoretical methods. Quantum chemical calculations revealed that both sodium acetate and trimethylamine facilitate complex formation. Molecular dynamics simulations showed that the ionic nature of the [AuCl2](-) and imidazolium ions, as well as the sodium acetate base, keep these species associated in the reaction mixture through ion pairing. The neutral amine, however, remains mostly separated from the other reaction partners, making it a significantly less effective base.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Tobias Pietsch, Jan Blasius, Janine Richter, Matthias A. Grasser, Oldamur Holloczki, Philipp Wollmann, Inez M. Weidinger, Michael Ruck, Eike Brunner
Summary: The dissolution of gray selenium in tetraalkylphosphonium acetate ionic liquids was studied using various spectroscopic and analytical techniques. The presence of acetate anions and tetraalkylphosphonium cations facilitated the formation and stabilization of oligoselenides and cationic Se species in the ionic liquid phase. Chemical exchange of selenium atoms was observed, and uncharged cycloselenium molecules were identified at high selenium concentrations. Upon dilution with ethanol, amorphous red selenium precipitated from the solution, while the addition of elemental tellurium resulted in the precipitation of crystalline Se1-xTex solid solutions.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Nora Popovics-Toth, Trinh Dang Tran Bao, Adam Tajti, Bela Matravolgyi, Zsolt Kelemen, Franc Perdih, Laszlo Hackler, Laszlo G. Puskas, Erika Balint
Summary: A catalyst-free approach was developed for the synthesis of chromonyl-substituted alpha-aminophosphine oxides. The reaction was carried out at ambient temperature using 3-formyl-6-methylchromone, primary amines, and secondary phosphine oxides. When aliphatic amines or aminoalcohols were used at a higher temperature, phosphinoyl-functionalized 3-aminomethylene chromanones were formed instead. The cytotoxicity of the synthesized compounds was investigated in different cell lines.
Article
Polymer Science
Julian Radicke, Eliane Roos, Daniel Sebastiani, Martin Brehm, Joerg Kressler
Summary: We report the first example of a chiral polymer-cellulose being dissolved in both enantiomers of a chiral solvent. Six room temperature ionic liquids (ILs) based on imidazolium and 1,2,3-triazolium cations and lactate as chiral anion were synthesized. The ILs were found to be relatively good cellulose solvents with a solubility of up to 18.5 wt.-%. Interestingly, there were significant solubility differences between the enantiomers of the solvent, indicating a pronounced chiral recognition effect.
JOURNAL OF POLYMER SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Roman Franz, Balazs Szathmari, Clemens Bruhn, Zsolt Kelemen, Rudolf Pietschnig
Summary: A transient phosphenium cation embedded into a [3]ferrocenophane scaffold can form stable adducts or bond activation with various donors. In the absence of donors, dimerization of the phosphenium cation or P-C bond activation occurs. The activation of a P-P bond with ring expansion of the ansa-bridge is observed when using a specific donor.
INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Zeno B. G. Fickenscher, Peter Loennecke, Anna K. Mueller, Oldamur Holloczki, Barbara Kirchner, Evamarie Hey-Hawkins
Summary: Two heterometallic Mo,M' complexes (M' = Ir-III, Rh-III) were synthesized and characterized. They showed a significant synergistic effect, especially Mo and Ir, leading to a fourfold increase in catalytic activity compared to a binary mixture of the monometallic counterparts. The mechanism of CO2 hydrogenation to formate by a monometallic Ir-III catalyst was studied, revealing the importance of the metal-base adduct and inner-sphere hydride transfer.
Article
Chemistry, Inorganic & Nuclear
Fabian Roesler, Mate Kovacs, Clemens Bruhn, Zsolt Kelemen, Rudol F. Pietschnig
Summary: Germyl-and stannyl-substituted phospholes have been synthesized and separated. The reactivity of the tetrel carbon bond in the germanium derivative required additional purification steps, while the stannyl phospholes showed no luminescence. The compounds were characterized using NMR spectroscopy, mass spectrometry, and elemental analysis, and selected compounds were further analyzed using single-crystal X-ray diffraction and densify functional theory (DFT) calculations.
Article
Chemistry, Multidisciplinary
Verena Kopatz, Kevin Wen, Tibor Kovacs, Alison S. Keimowitz, Verena Pichler, Joachim Widder, A. Dick Vethaak, Oldamur Holloczki, Lukas Kenner
Summary: The study found that nanometer-sized plastic particles can enter the brain of mice within two hours after oral administration, and the composition of the biomolecular corona surrounding the particles determines their passage through the blood-brain barrier. Cholesterol molecules enhance uptake, while protein models inhibit it. These findings contribute to our understanding of the long-term effects of polymeric materials on the environment and health.
Article
Chemistry, Multidisciplinary
Tamas Holczbauer, Dalma Gal, Janos Rohonczy, Eberhard Matern, Ewald Sattler, Petra Bombicz, Zsolt Kelemen, Ilona Kovacs
Summary: Iron(II) complexes containing ligands with a R2P-P-PR2 unit were synthesized via metathesis reactions. The size of the substituents influences the isomer ratio and the binding modes of the triphosphane ligands in the resulting compounds.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Balazs Szathmari, Csaba Fekete, Zsolt Kelemen, Tamas Holczbauer, Laszlo Nyulaszi, Ilona Kovacs
Summary: The reduction of 1,1-dichloro-2,5-bistrimethylsilyl-3,4-diphenylsilole to silolide dianion by alkali metals was investigated. It was found that lithium is a more powerful reducing agent than sodium in THF or DME solvents. X-ray structures of the corresponding dilithio and disodium silolide dianion were studied, and recrystallization of the dilithio salt resulted in a coordination polymer. DFT calculations were performed to support the synthetic work.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Shahriar Kermanshahian, Tim Kalisch, Zsolt Kelemen, Gregor Schnakenburg, Laszlo Nyulaszi, Rene T. Boere, Rainer Streubel
Summary: P-functional phosphanylated tetrathiafulvalenes were synthesized via stepwise lithiation and phosphanylation of TTF derivatives and then reacted with PCl3 to form the related P-chloro compounds. Reactions of the P-chloro compounds with LDA resulted in the formation of 1,4-dihydro-1,4-diphosphinines. The compounds were characterized by various spectroscopic techniques and their electrochemical properties were studied.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Subhayan Dey, Fabian Roesler, Clemens Bruhn, Zsolt Kelemen, Rudolf Pietschnig
Summary: Two 1,1'-azaphospha substituted dppf-analogues Fc'(NMe2)(PPh2) and Fc'(NMe2)(PMes(2)) have been prepared via reductive amination and salt-metathesis reactions. Their donor properties have been explored using heteronuclear NMR spectroscopy, and they can form PdCl2-complexes. Comparison with related dppf analogs reveals the Fe-Pd bond lengths within their ligand scaffold congeners.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
Eliane Roos, Daniel Sebastiani, Martin Brehm
Summary: We extended our force field BILFF to cellulose, a bio-polymer. Our all-atom force field accurately reproduces the hydrogen bonds in cellulose, [EMIm](+), [OAc](-) and water mixtures, based on reference ab initio molecular dynamics simulations. By performing 50 individual AIMD simulations, we were able to optimize the force field parameters and achieve good agreement with microstructure and experimental results.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
