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Auteur : Grafiati
Publié le 18 mai 2024

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1

Faraji, Mohammad, et Ali Farajtabar. « Preferential solvation of quercetin in aqueous aprotic solvent mixtures ». Journal of the Serbian Chemical Society 85, no 2 (2020) : 227–36. http://dx.doi.org/10.2298/jsc190408037f.

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Solvatochromism of quercetin was studied in binary mixtures of water with dimethyl sulfoxide, N,N-dimethylformamide and N,N-dimethylacetamide at 25 ?C by UV?Vis measurements. For all mixtures, a non-linear trend was observed in spectral shifts plotted against the bulk mole fractions. Deviation from ideal behaviour indicates that the solvation shell of quercetin differs in composition from the bulk because of preferential solvation. The solvent exchange model was applied in the analysis of solvatochromic data in order to quantify the extent of preferential solvation in the case of solute?solvent and solvent?solvent intermolecular interactions. The results show that the solvation shell of quercetin is enriched in aprotic solvent and the complex that was formed by the interaction between water and an aprotic solvent, over the whole composition range. The distribution of the solvent species in the solvation cage was obtained from the calculation of the local mole fractions as a function the bulk composition. It shows that the solvent?solvent interactions have great influence on the solvation behaviour of quercetin in aqueous aprotic solvent mixtures.
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2

Prasad, Bhim Bali, Shirley Easo et Anil Kumar. « Nitrogen-based polyelectrolytes : synthesis and solvation behaviour ». Polymer 35, no 13 (juin 1994) : 2874–80. http://dx.doi.org/10.1016/0032-3861(94)90322-0.

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3

Kalayan, Jas, et Richard H. Henchman. « Convergence behaviour of solvation shells in simulated liquids ». Physical Chemistry Chemical Physics 23, no 8 (2021) : 4892–900. http://dx.doi.org/10.1039/d0cp05903j.

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Energy and structural properties of locally described solvation shells are shown to not converge to bulk values moving away from the reference point. Reasons for this behaviour and methods to alleviate it are explored.
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4

Rossi, B., V. Venuti, A. Mele, C. Punta, L. Melone, F. D'Amico, A. Gessini et al. « Vibrational signatures of the water behaviour upon confinement in nanoporous hydrogels ». Physical Chemistry Chemical Physics 18, no 17 (2016) : 12252–59. http://dx.doi.org/10.1039/c5cp07936e.

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Wahab, Abdul, et Sekh Mahiuddin. « Isentropic compressibility and viscosity of aqueous and methanolic lithium chloride solutions ». Canadian Journal of Chemistry 80, no 2 (1 février 2002) : 175–82. http://dx.doi.org/10.1139/v02-007.

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Densities, speeds of sound, and viscosities of aqueous and methanolic lithium chloride solutions were measured as functions of concentration, m (mol kg–1) (0.3911 [Formula: see text] m [Formula: see text] 19.47) and temperature (273.15 [Formula: see text] T [Formula: see text] 323.15 K). Measured values of the density, speeds of sound, and viscosity agree well with previously reported data. The isentropic compressibility isotherms for the aqueous solutions converge at a particular concentration, in the temperature range of the study, providing crucial information regarding the solvation behaviour of the ions. However, for the methanol solutions, the isentropic compressibility isotherms decrease smoothly with concentration and converge on extrapolation. Anion solvation controls the viscosity processes at low temperatures whereas cation solvation controls the same at high temperatures. Total primary solvation numbers of lithium chloride in water and methanol were estimated to be 6.0 and 1.9, respectively.Key words: lithium chloride, speeds of sound, viscosity, isentropic compressibility, solvation number.
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Cador, Olivier, Boris Le Guennic et Fabrice Pointillart. « Electro-activity and magnetic switching in lanthanide-based single-molecule magnets ». Inorganic Chemistry Frontiers 6, no 12 (2019) : 3398–417. http://dx.doi.org/10.1039/c9qi00875f.

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The present work reviews switching of single-molecule magnetic behaviour achieved through various stimuli such as temperature, light irradiation, redox processes, solvation/desolvation, and magnetic field.
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Dong, Shaonan, et Shuping Bi. « The solvation effect on the rattling behaviour of the hydrated excess proton in water ». Physical Chemistry Chemical Physics 21, no 40 (2019) : 22385–89. http://dx.doi.org/10.1039/c9cp03827b.

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8

Anand, Hardeep, Narender Singh, Suresh Kumar et Manju Rani. « Compressibility Studies of Solvation Behaviour of Lithium and Sodium Ions in Nitromethane + Dimethylsulfoxide Binary Mixtures at 298.15 K ». Asian Journal of Chemistry 33, no 10 (2021) : 2417–22. http://dx.doi.org/10.14233/ajchem.2021.23388.

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The isentropic compressibilities (Ks) and apparent molal isentropic compressibilities (Ks,φ) of lithium perchlorate (LiClO4), sodium perchlorate (NaClO4), sodium tetraphenylborate (NaBPh4), tetrabutylammonium tetraphenylborate (Bu4NBPh4) and tetrabutylammonium perchlorate (Bu4NClO4), have been calculated from measured ultrasonic velocity (u) and density (ρ) of these salts in the concentration range 0.001 to 0.60 mol Kg-1 in the mixed binary solutions of nitromethane (NM) and dimethyl sulfoxide (DMSO) containing 0, 20, 40, 60, 80 and 100 mol% of DMSO in NM at 298.15 K. Limiting values of apparent molal isentropic compressibilities (K°s,φ) for various salts were evaluated and split into the contributions (K°s,φ)± of the individual ions. Exceptionally large and negative (K°s,φ)± values were obtained whose variation with solvent composition shows strong solvation of both Li+ and Na+ in NM + DMSO mixtures at all compositions of the mixed binary solutions. Solvation of Li+ and Na+ increases as mol% of DMSO in NM increases. Solvation exhibited by Li+, however, is much stronger than Na+ in all compositions of the mixtures. Solvation exhibited by ClO4 – in NM + DMSO mixtures is weak which perchlorate ion shows by having some interactions with DMSO in the DMSO-rich compositions of the mixtures. The large and positive values for Bu4N+ and Ph4B– are indicative of some special type of interactions, mainly solvophobic with the solvent molecules.
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9

Previti, Emanuele, Claudia Foti, Ottavia Giuffrè, Franz Saija, Jiri Sponer et Giuseppe Cassone. « Ab initio molecular dynamics simulations and experimental speciation study of levofloxacin under different pH conditions ». Physical Chemistry Chemical Physics 23, no 42 (2021) : 24403–12. http://dx.doi.org/10.1039/d1cp03942c.

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By means of ab initio molecular dynamics simulations we characterize the behaviour of the water solvation shells as well as the (de)protonation mechanisms, here we present the unprecedented quantum-based simulation of levofloxacin in aqueous environments.
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10

Smith, Micholas Dean, Charles M. Cai, Xiaolin Cheng, Loukas Petridis et Jeremy C. Smith. « Temperature-dependent phase behaviour of tetrahydrofuran–water alters solubilization of xylan to improve co-production of furfurals from lignocellulosic biomass ». Green Chemistry 20, no 7 (2018) : 1612–20. http://dx.doi.org/10.1039/c7gc03608f.

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11

Gao, Jichao, Masaki Yoshio, Li Qi et Hongyu Wang. « Solvation effect on intercalation behaviour of tetrafluoroborate into graphite electrode ». Journal of Power Sources 278 (mars 2015) : 452–57. http://dx.doi.org/10.1016/j.jpowsour.2014.12.107.

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12

Wang, Zhen, Feixiang Gao, Pengju Ji et Jin-Pei Cheng. « Unexpected solvation-stabilisation of ions in a protic ionic liquid : insights disclosed by a bond energetic study ». Chemical Science 9, no 14 (2018) : 3538–43. http://dx.doi.org/10.1039/c7sc05227h.

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Accurate acidity studies of different families of substrates in a pure protic ionic liquid (PIL) show that solute ions in the PIL are free from specific ion associations and the solvation behaviour of PILs is closely related to the number of dissociable protons.
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13

Basso, Ernani A., Barbara C. Fiorin, Cláudio F. Tormena et Roberto Rittner. « Conformational behaviour in S-methyl halothioacetates through NMR, FT-IR, and theoretical calculations ». Canadian Journal of Chemistry 82, no 3 (1 mars 2004) : 418–26. http://dx.doi.org/10.1139/v03-189.

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This work presents an investigation of the conformational behaviour of S-methyl chlorothioacetate (MCTA), S-methyl bromothioacetate (MBTA), and S-methyl iodothioacetate (MITA) through NMR and IR spectroscopies and through theoretical calculations that apply DFT/B3LYP theory. The DFT calculations showed two stable rotamers in the vapour phase, gauche and trans, for all the compounds. The coupling constants, 1JCH, were obtained from NMR spectroscopy; these were used in the solvation theory to calculate the vapour-phase energy difference, the coupling constants for each rotamer, the solution energy difference, and the rotamer population for each solvent. These data showed that for MCTA, the most stable rotamer is trans; however, for MBTA and MITA, the most stable rotamer is gauche, both in the vapour phase and in solution. The changes in rotamer stability are because of the preference in stereo-electronic interactions; in the MCTA case the interaction is mainly electrostatic, while for MBTA and MITA, it is because of the interaction between nBr,I[Formula: see text]π*CO.Key words: S-methyl halothioacetates, conformational analysis, theoretical calculations, NMR, solvation theory.
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14

Pathania, Vivek, Manpreet Kaur, B. K. Vermani, Shrutila Sharma et Navya Grover. « Solvation Behaviour of Some Copper(I) Nitrate Complexes in Dimethylsulfoxide and Nitromethane at 298 K ». Asian Journal of Chemistry 33, no 8 (2021) : 1776–82. http://dx.doi.org/10.14233/ajchem.2021.23231.

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The ultrasonic velocities of solutions of Bu4NBPh4, Bu4NClO4, [Cu(AN)4]NO3, [Cu(BN)4]NO3, [Cu(Phen)2]NO3, [Cu(DMPhen)2]NO3, [Cu(Bipy)2]NO3 and [Cu(TU)4]NO3 (where AN = acetonitrile, BN = benzonitrile, Phen = 1,10-phenanthroline, DMPhen = 2,9-dimethyl-1,10-phenanthroline, Bipy = 2,2′-bipyridyl and TU = thiourea) were measured in the concentration range 0.03-0.27 M in dimethylsulfoxide (DMSO), nitromethane (NM) and binary mixtures of DMSO + NM containing 0, 20, 40, 60, 80 and 100 mol% NM at 298 K in the present studies. Using ultrasonic velocity and density data, isentropic compressibility (κs) and apparent molal isentropic compressibility (κs,φ) for electrolytes in DMSO + NM mixture have been calculated. Result shows that copper(I) electrolytes show less solvation in NM rich regions indicating structure breaking tendency of nitromethane. Extent of solvation in Cu(I) ions decreases in the order: [Cu(AN)4]+ > [Cu(BN)4]+ > [Cu(TU)4]+ > [Cu(DMPhen)2]+ > [Cu(Phen)2]+ > [Cu(Bipy)2]+.
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15

Kulhánek, Jiří, et Oldřich Pytela. « Chemometric Analysis of Substituent Effects. XI. Solvent Effects on Dissociation of 2,6-Disubstituted Benzoic Acids ». Collection of Czechoslovak Chemical Communications 62, no 6 (1997) : 913–24. http://dx.doi.org/10.1135/cccc19970913.

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Eleven symmetrically 2,6-disubstituted benzoic acids (with the following substituents: OCH3, OC2H5, OC3H7, OCH(CH3)2, OC4H9, CH3, F, Cl, Br, I, and NO2) have been synthesized and their dissociation constants measured potentiometrically in methanol, ethanol, propan-1-ol, propan-2-ol, butan-2-ol, acetone, dimethyl sulfoxide, dimethylformamide, acetonitrile, pyridine, and 1,2-dichloroethane. The experimental data obtained have been analyzed from the point of view of solvent effects on acidity of the individual derivatives. Different behaviour found with benzoic acid and the disubstituted derivatives in protic solvents is due to changes in solvation. The different character of solvation of benzoic acid and the disubstituted derivatives depends on the type of substitution, being manifested only in 2,6-disubstituted benzoic acids. The graphical analysis has shown a distinct trend in the increase of magnitude of deviation of the point of benzoic acid in the series: propan-2-ol, butan-2-ol, propan-1-ol, ethanol, methanol. This order correlates with the steric demands of carbon chain of the alcohols used. The abnormal behaviour of benzoic acid in the dissociation in these alcohols as compared with that of its 2,6-disubstituted derivatives is due to the different extent of solvation of the reaction centre caused by steric hindrance. Against the expectation, benzoic acid appears to be a weaker acid in protic solvents, whereas its alkoxy derivatives are stronger acids. The solvation also minimizes the inductive effect of alkoxy groups in the symmetrically 2,6-disubstituted derivatives. In aprotic solvents the acidity of 2,6-dialkoxybenzoic acids is also increased, in this case as a result of sterically forced deviation of the reaction centre and/or the substituents out of the plane of benzene ring.
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16

Mawhinney, Robert C., Heidi M. Muchall et Jean Lessard. « A theoretical analysis of the conformational behaviour of substituted methylenecyclohexanes ». Canadian Journal of Chemistry 81, no 10 (1 octobre 2003) : 1101–7. http://dx.doi.org/10.1139/v03-137.

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The use of the PBE0 hybrid density functional theory method in conjunction with the COSMO solvation model allowed us to reproduce, both qualitatively and quantitatively, the experimentally observed conformational compositions of 2-substituted and 2,7-disubstituted methylenecyclohexanes. An analysis revealed several different interactions that influence the overall equilibrium. It was found that the endo (general) anomeric effect plays a significant role in the equilibrium and that the "unsaturation effect" possibly comprises two effects.Key words: conformational analysis, methylenecyclohexanes, anomeric effect, unsaturation effect.
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17

Dwivedi, Swarit, Samir H. Mushrif, Alan L. Chaffee et Akshat Tanksale. « Solvation behaviour and micro-phase structure of formaldehyde-methanol-water mixtures ». Journal of Molecular Liquids 301 (mars 2020) : 112444. http://dx.doi.org/10.1016/j.molliq.2020.112444.

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18

Schwetlick, Constantin, Max Schammer, Birger Horstmann et Arnulf Latz. « (Poster Award Winner 2) Solvation Effects in Electrochemical Double Layers and Static Simulations ». ECS Meeting Abstracts MA2023-02, no 5 (22 décembre 2023) : 852. http://dx.doi.org/10.1149/ma2023-025852mtgabs.

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Batteries play a key role in future sustainable energy networks. Modelling these electro-chemical systems accurately provides a path to improved battery chemistries [1]. In recent years, research has identified highly concentrated electrolytes as promising constituents for battery cells with high energy density [2]. These are, however, complex systems, where the bulk electrolyte concentration and external electric potential significantly influences the electrochemical double layer (EDL) structure. It is challenging to model the behaviour of highly concentrated electrolytes near a charged surface. Here, we present a continuum transport theory for these materials, which incorporates solvation effects. The model is built up from the second law of thermodynamics by enforcing positive entropy production. By analysing contributions to entropy production, we can establish the free energy of the electrolyte system, which in turn constitutes the basic equations of the transport theory [3,4]. Our continuum model can describe both static and dynamic systems of highly concentrated electrolytes. To analyse the EDL, static simulations have proven effective due to their very low computation cost. Using this method, we are able to achieve concentration profiles at EDL length scales, when adding nonlocal contributions [4] even oscillatory behaviour can be recreated. Solvation is a key effect to consider when modelling reactions at the electrode surface or intercalation. The desolvation at the electrode surface constitutes an energy barrier, which must be overcome. Previous solvation models [5] use a static ion-solvent coordination number, therefore the stripping of the solvation shell in the double layer cannot be described. We address this concept by incorporating local solvation in our model, enabling a description of the electric forces desolvating ions in the EDL. Solvation is added to the free energy of the system by modifying the statistics which determine the entropic contribution. Additionally, we include a term to represent the ion-solvent interaction energy. Thus, two novel parameters are used to define the interaction – the maximum number of solvent molecules binding to a single ion, and the binding energy. We supplement our analytic discussion by numerical double layer simulations of an electrolyte consisting of an IL with a solvent, neutral or charged. Our results capture the relationship of ion-solvent binding energy and the desolvation potential. We can extract qualitative results down to a molecular scale from our model, allowing us to predict coarse grained behaviour of MD-simulations. By estimating the solvent coordination number at the electrode surface, it is possible to obtain a desolvation energy barrier. Figure: a ternary EDL for two different values of the binding energy, showing a nearly complete desolvation at the electrode for the smaller binding energy This work was funded in the project POLiS by the Deutsche Forschungsgemeinschaft (DFG) under Germany´s Excellence Strategy – EXC 2154 – Project number 390874152. Literature: Armand, M.; Tarascon, J.-M. Nature 2008 451, 652. Giffin, G.A., Nat Commun 2022 13, 5250. Schammer, M. et al. J. Electrochem. Soc. 2021, 168, 026511. Schammer, M. et al. J. Phys. Chem. B2022, 126, 14, 2761–2776. Dreyer, W. et al. Electrochem. Comm. 2014, 43, 75-78. Figure 1
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19

Ishwara Bhat, J., et H. R. Shivakumar. « Conductometric studies on solvation behaviour of tartaric acid in various solvent mixtures ». Journal of Molecular Liquids 111, no 1-3 (avril 2004) : 101–8. http://dx.doi.org/10.1016/j.molliq.2003.12.005.

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20

Cheetham, Norman W. H., et Paramita Dasgupta. « Studies of Disaccharide Solvation—Molecular Dynamics versus HPLC Retention ». Australian Journal of Chemistry 58, no 11 (2005) : 803. http://dx.doi.org/10.1071/ch04158.

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Molecular dynamics simulations have been used to assess the conformational behaviour of seven disaccharides in aqueous solution. Solvation decreased the overall conformational fluctuations of the sugars, compared to in vacuo simulations using a high dielectric constant. The most significant finding was a linear correlation between the experimental chromatographic retention parameter K´ and a molecular modelling parameter based on the next-nearest oxygen–oxygen distances in the disaccharides. The results support previous proposals for a stereospecific hydration model for carbohydrates and demonstrate the utility of a combined experimental/molecular modelling approach to its study.
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21

Dachwitz, E. « Studies of Polymer Solvation by Dielectric Relaxation Spectroscopy III : Polyvinyl Pyrrolidone in N-Methyl-2-Pyrrolidone, Ethanediol, Methanol, and Water ». Zeitschrift für Naturforschung A 45, no 2 (1 février 1990) : 126–34. http://dx.doi.org/10.1515/zna-1990-0207.

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AbstractThe permittivity of the title solutions has been measured at frequencies between some MHz and 72 GHz at 20 °C. Polyvinyl pyrrolidone of relative molar mass ranging from 1200 to 360 000 has been used. Referring to the concentration of monomeric repeat units (x = 0.65 maximum) there is no significant chain length effect. The permittivity data are described in terms of discrete Debye type spectral components. Special attention is paid to the contributions ascribable to the solvents, which are discussed with respect to their solvation behaviour. This can be described by a three state solvent model as follows. Besides the "bulk" solvent a further contribution is found in any case which is due to loosely affected (slowed down) solvent. Moreover a part of the solvent appears to be tightly bound to the polymer at high concentrations. All the solvents considered show similar solvation properties, notwithstanding their different tendencies towards selfassociation.
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Anand, Hardeep, et Renu Verma. « Viscometric and Conductometric Studies of Solvation Behaviour of Tetraalkylammonium Salts in the Binary Mixtures of Dimethylsulfoxide and Methanol at 298.15 K ». Zeitschrift für Physikalische Chemie 233, no 5 (27 mai 2019) : 737–53. http://dx.doi.org/10.1515/zpch-2017-1015.

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Abstract Molar conductance and viscosity of some tetraalkylammonium perchlorates (R4NClO4 where R = Methyl, Ethyl, Propyl, Butyl) have been measured in the concentration range (30–500) × 10−4 mol kg−1 at 298.15 K in the binary mixtures of dimethylsulfoxide (DMSO) + methanol (MeOH) containing 0, 20, 40, 50, 60, 80 and 100 mol% methanol. Conductance data has been analyzed using the Shedlovsky equation and the viscosity data by Jones-Dole equation. The limiting ionic conductances ($\lambda_{\pm}^{o}$) were used to calculate the solvated radii (ri) of the ions. The A and B coefficients of the Jones-Dole equation are positive in all salts. The A coefficients are in reasonable good agreement with the limiting theoretical values (Aη) calculated using Falkenhagen-Vernon equation. The variation of the ionic B± coefficients as well as the actual solvated radii (ri) with solvent composition in DMSO + MeOH mixtures show the preferential solvation of tetraalkylammonium ions by MeOH and MeOH-rich region of the mixtures. The tetraalkylammonium ions exhibit solvation in the order Me4N+ > Et4N+ > Pr4N+ > Bu4N+.
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Golovko, M. F., et L. A. Protsykevych. « Solutions of Sodium in Liquid Ammonia as Described by a Hard Sphere Charge-Dipole Model in the Neutralizing Background ». Zeitschrift für Naturforschung A 46, no 1-2 (1 février 1991) : 19–26. http://dx.doi.org/10.1515/zna-1991-1-204.

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AbstractThe analytic solution of the mean spherical approximation obtained by us previously for the ion-dipole system in a neutralizing background is applied to study the structural, thermodynamic and dielectric properties of sodium-ammonia solutions. It is shown that the structure of ammonia is closepacked and changes little with ion concentration. The shape of the ion-ion distribution function changes from solvation behaviour with Debye-like asymptotics at low ion concentration to density ordering in the metalic region.
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Poblotzki, Anja, Jonas Altnöder et Martin A. Suhm. « Subtle solvation behaviour of a biofuel additive : the methanol complex with 2,5-dimethylfuran ». Physical Chemistry Chemical Physics 18, no 39 (2016) : 27265–71. http://dx.doi.org/10.1039/c6cp05413g.

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Subramanian, S., et C. Kalidas. « Solvation behaviour of silver(I) iodate in methanol—acetonitrile and ethanol—acetonitrile mixtures ». Fluid Phase Equilibria 32, no 2 (décembre 1987) : 205–10. http://dx.doi.org/10.1016/0378-3812(87)85037-9.

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Loong, Yiin Chung, Suzana Yusup et Yoshimitsu Uemura. « Delignification of Empty Fruit Bunch (EFB) Using Low Transition Temperature Mixtures (LTTMs) : A Review ». Applied Mechanics and Materials 625 (septembre 2014) : 741–44. http://dx.doi.org/10.4028/www.scientific.net/amm.625.741.

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Biomass processing using low transition temperature mixtures (LTTMs) has the potential to become a sustainable alternative resource for production of raw materials and fuels with a neutral carbon dioxide balance. The state of art for customizing the physicochemical behaviour of these new green solvents by a prudent selection of the constituents’ nature and ratio through microwave irradiation is presented in this work. The impact of the following parameters, namely type of malic acid, molar ratio of malic acid to natural salt, water content and temperature of treatment are related to the solvation behaviour of LTTMs. An overview of the conditions for the highest efficiency in the delignification of empty fruit bunch (EFB) are described.
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Gill, Dip Singh, Hardeep Anand et J. K. Puri. « Study of the Comparative Solvation Behaviour of Na+ and Cu+ Cations in Acetonitrile + N,N-Dimethylformamide Mixtures at 298.15 K ». Zeitschrift für Naturforschung A 59, no 9 (1 septembre 2004) : 615–20. http://dx.doi.org/10.1515/zna-2004-0912.

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Viscosity and molar conductance of Bu4NBPh4, Bu4NClO4, [Cu(CH3CN)4]ClO4, NaClO4 and NaBPh4 have been measured in the concentration ranges 0.02 - 0.5 mol dm−3 and 0.0005 - 0.0065 mol dm−3 at 298.15 K in AN + DMF mixtures containing 0, 10, 20, 40, 60, 75, 80, 90, and 100 mol % DMF. The viscosity data have been analyzed by the extended form of the Jones-Dole equation in the form: (η/η0) = 1+AC1/2+BC+DC2 to evaluate B and D parameters and the conductance data by the Shedlovsky equation to evaluate Λo and KA values of the salts. Ionic viscosity B-coefficients (B±) and ionic molar conductances (λ◦ i) have been calculated by using Bu4NBPh4 as a reference electrolyte. Solvated radii (ri) for Na+, Cu+ and ClO4 − have been estimated by using Gill’s modification of Stokes’ law. The variation of B± and ri as a function of mol % DMF shows that both Na+ and Cu+ are highly solvated in AN + DMF mixtures over the entire composition region. The solvation passes through a maximum between 40 to 80 mol % DMF. Both Na+ and Cu+ are more strongly solvated between 40 to 80 mol % DMF. Cu+ is relatively more strongly solvated than Na+ in AN + DMF mixtures. ClO4 − shows poor solvation in AN + DMF mixtures.
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Rodric, Darshana. « Ultrasonic Study of Molecular Interactions and Compressibility Behaviour of Samarium Soaps in Benzene-DMSO Mixture ». International Journal for Research in Applied Science and Engineering Technology 9, no 9 (30 septembre 2021) : 71–75. http://dx.doi.org/10.22214/ijraset.2021.37926.

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Abstract: Ultrasonic measurements of samarium soaps (palmitate and myristate) have been carried out in a mixture of benzene and DMSO (70%-30% v/v) to determine the critical micellar concentration(CMC), soap-solvent interaction and various acoustic parameters. The results show that ultrasonic velocity, intermolecular free length, adiabatic compressibility, adiabatic molar volume and apparent molar compressibility decrease while specific acoustic impedance, relative association and solvation number increase with increase in soap concentration. The results of ultrasonic measurements have also been explained in terms of well-known equations. Keywords: Ultrasonic measurements, molecular interactions, samarium soaps, compressibility, critical micellar concentration(CMC).
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Martinez-Gonzalez, José Angel, Prithwish K. Nandi, Niall J. English et Aoife Gowen. « Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer : Molecular-Dynamics Perceptions ». International Journal of Molecular Sciences 23, no 24 (15 décembre 2022) : 15949. http://dx.doi.org/10.3390/ijms232415949.

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Classical molecular-dynamics simulations have been performed to examine the interplay between ubiquitin and its hydration-water sub-layers, chiefly from a vibrational-mode and IR viewpoint—where we analyse individual sub-layers characteristics. The vibrational Density of States (VDOS) revealed that the first solvation sub-shell indicates a confined character therein. For layers of increasing distance from the surface, the adoption of greater bulk-like spectral behaviour was evident, suggesting that vibrational harmonisation to bulk occurs within 6–7 Å of the surface.
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30

Singh, Vickramjeet, Pratap K. Chhotaray et Ramesh L. Gardas. « Solvation behaviour and partial molar properties of monosaccharides in aqueous protic ionic liquid solutions ». Journal of Chemical Thermodynamics 71 (avril 2014) : 37–49. http://dx.doi.org/10.1016/j.jct.2013.11.021.

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Koel, Mihkel. « Solvatochromic Study on Binary Solvent Mixtures with Ionic Liquids ». Zeitschrift für Naturforschung A 63, no 7-8 (1 août 2008) : 505–12. http://dx.doi.org/10.1515/zna-2008-7-818.

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Solvent effects on 2,6-dichloro-4-(2,4,6-triphenyl-pyridinium-1-yl)phenolate [ET (33) dye] and 7- diethylamino-3,4-benzophenoxazine-2-one (Nile Red) in binary mixtures of organic solvents (acetone, acetonitrile, propylene carbonate, methanol and ethane-1,2-diol) with 1,3-dialkyl imidazoliumbased ionic liquids were studied by UV-visible spectroscopy. Highly nonlinear behaviour of mixtures of alcohols and ionic liquids was found. A preferential solvation model was applied to the data obtained on solvatochromic shifts over the entire mixing range. It is fitting the data well for alcohol mixtures and for other solvent mixtures with different ionic liquids.
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Vrbka, Luboš, et Pavel Jungwirth. « Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutylammonium Halide Solutions ». Australian Journal of Chemistry 57, no 12 (2004) : 1211. http://dx.doi.org/10.1071/ch04125.

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Aqueous solvation of tetrabutylammonium fluoride and iodide was investigated by means of molecular dynamics simulations in extended slab geometry. The varying propensities of the individual ions for the air/water interface were quantified and analyzed in terms of hydrophobic, polarization, and ion–ion interactions. While the cations behave as standard ionic surfactants, the surface behaviour of the halide counter ions strongly depends on the ionic size and polarizability—iodide is surface active, while fluoride is repelled from the interface. The counter-ion effects at different concentrations on the density and charge profiles across the aqueous slab are discussed in detail.
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Adam, Claudia G., M. Virginia Bravo, Pedro M. E. Mancini et Graciela G. Fortunato. « Solvatochromic dipolarity micro-sensor behaviour in binary solvent systems of the (water + ionic liquid) type : application of preferential solvation model and linear solvation energy relationships ». Journal of Physical Organic Chemistry 27, no 11 (28 août 2014) : 841–49. http://dx.doi.org/10.1002/poc.3346.

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Li, Huanxin, Yingnan Xie, Yan Xue, peizhi Zhu et Hongkun Zhao. « Comprehensive insight into solubility, dissolution properties and solvation behaviour of dapsone in co-solvent solutions ». Journal of Molecular Liquids 341 (novembre 2021) : 117403. http://dx.doi.org/10.1016/j.molliq.2021.117403.

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Bhat, J. Ishwara, et M. Kishore Shetty. « Studies on the effect of ethanol on the solvation behaviour of thiamine hydrochloride in water ». Russian Journal of Electrochemistry 48, no 5 (mai 2012) : 495–501. http://dx.doi.org/10.1134/s1023193512050047.

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Gill, Dip Singh, Dilbag Rana et Rahul Gupta. « Solvation Behaviour of some Copper (I), Silver (I) and Tetraalkylammonium Salts in Actonitrile + Adiponitrile Mixtures ». Zeitschrift für Physikalische Chemie 222, no 7 (juillet 2008) : 1039–47. http://dx.doi.org/10.1524/zpch.2008.5357.

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37

Navarro, Ana M., Begoña García, Francisco J. Hoyuelos, Indalecio A. Peñacoba et José M. Leal. « Preferential solvation and mixing behaviour of the essential oil 1,8-cineole with short–chain hydrocarbons ». Fluid Phase Equilibria 429 (décembre 2016) : 127–36. http://dx.doi.org/10.1016/j.fluid.2016.08.035.

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Chen, Pengyu, Xiaobin Niu et Liping Wang. « Improving the Electrochemical Performance of Fluorinated Carbons by Solvent Co–Intercalation for Rechargeable Na–Ion Battery Cathodes ». Journal of Physics : Conference Series 2499, no 1 (1 mai 2023) : 012017. http://dx.doi.org/10.1088/1742-6596/2499/1/012017.

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Abstract CF x deliver the ultra-high theoretical specific capacity. Nevertheless, its solvent co-intercalation for rechargeable Na–ion battery cathodes has lacked investigation. Here, we explored the co–intercalation behaviour with 1 M NaPF6 in PC or FEC for various CF x and found that 1 M NaPF6 in FEC is conducive to solvent co–intercalation in the extended discharge voltage window to 1.0 V. Among them, F-CF0.88 cathodes present a discharge-specific capacity for the first time of 1094 mAh g−1, which keeps a stable rechargeable specific capacity of 344 mAh g−1. This improved rechargeable behaviour is connected with the solvent co-intercalation. And the reason is that the solvation energy of fluoroethylene carbonate (FEC) is larger and easier to embed. Our study offers new ideas and a deep understanding of solvent co-intercalation of CF x as Na–ion rechargeable battery.
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39

Dionne, P., et M. ST-Jacques. « Repulsive gauche conformational effect. Analysis of seven-membered rings containing endo and exo sulfur atoms ». Canadian Journal of Chemistry 68, no 3 (1 mars 1990) : 513–21. http://dx.doi.org/10.1139/v90-079.

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The so-called repulsive gauche conformational effect associated with sulfur is investigated through a study of 3-methylthio-1,5-benzodioxepin (1) and 3-methylthio-1-benzoxepin (2), together with 3-fluoro- and 3-chloro-1,5-benzodithiepins (3 and 4), by 13C and 1H dynamic nuclear magnetic resonance methods. The results show that, while compounds 2, 3, and 4 exhibit a large amount of the Ce conformation, the TB form predominates for compound 1. Intramolecular stereoelectronic σ–σ* orbital interactions are analyzed, together with several other factors (steric, electrostatic, and solvation), to explain the observed conformational behaviour. Keywords: gauche effect, seven-membered rings, 1,5-benzodithiepins, variable temperature NMR, orbital interactions.
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40

Dom�nech, J., et J. M. Costa. « Effect of ionic solvation on the polarographic behaviour of halide ions inN,N-dimethylformaide-water mixtures ». Monatshefte f�r Chemie Chemical Monthly 116, no 1 (janvier 1985) : 43–48. http://dx.doi.org/10.1007/bf00798277.

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Singla, Meenu, Harsh Kumar et Rajeev Jindal. « Solvation behaviour of biologically active compounds in aqueous solutions of antibacterial drug amoxicillin at different temperatures ». Journal of Chemical Thermodynamics 76 (septembre 2014) : 100–115. http://dx.doi.org/10.1016/j.jct.2014.03.015.

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Larwood, Vivienne L., Graham A. Webb et Brendan J. Howlin. « Solvation Effects on the Conformational Behaviour of Gellan and Calcium Ion Binding to Gellan Double Helices ». Journal of Molecular Modeling 2, no 6 (1 juin 1996) : 175–82. http://dx.doi.org/10.1007/s0089460020175.

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Sharma, Ravinder, et Harsh Kumar. « Volumetric and Acoustic Studies of Interactions between L-Phenylalanine and 1-Hexyl-3-Methylimidazolium Bromide in Aqueous Solution ». ECS Transactions 107, no 1 (24 avril 2022) : 5227–33. http://dx.doi.org/10.1149/10701.5227ecst.

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Experimental density (ρ) and ultrasonic velocity (c) for phenylglycine in ( 0.01, 0.03, 0.05 and 0.05) mol.kg−1 aqueous solutions of 1-hexyl-3-methylimidazolium bromide at T = (313.15 and 318.15) K. Collected values for density and ultrasonic velocity were used to compute the apparent molar volumes (V f ), the apparent molar volumes at infinite dilution (), partial molar isentropic compression (K f ,s ) and partial molar isentropic compression at infinite dilution (). Also recorded data of these mixtures were utilized to calculate pair and triplet interaction coefficients. Such thermodynamic characteristics can be used to investigate the solvation behaviour, structure formation, and many sorts of interactions in (phenylglycine + water + 1-hexyl-3-methylimidazolium bromide) ternary solutions.
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44

Mohd Salehin, Fitri Norizatie, Khairulazhar Jumbri, Anita Ramli et Shaari Daud. « An Insight into Solubility of H2S in Choline Based Ionic Liquids from Molecular Dynamics Simulation ». Journal of Computational and Theoretical Nanoscience 17, no 2 (1 février 2020) : 1422–31. http://dx.doi.org/10.1166/jctn.2020.8820.

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Solvation free energy of six choline based ILs were computed under molecular dynamics (MD) simulation using Bennet Acceptance Ratio (BAR) method. H2S removal from the natural gas can be accomplished by absorption process using a solvent. Degree elimination of gases in liquid can be estimated by excess chemical potential (μex), Henry’s law constant (kH), enthalpy (hex), and entropy (sex). The Optimised Potential Liquids Simulation (OPLS) force fields used for ILs were validated against experimental density in order to get valid results of solvation free energy. The percentage error of the predicted density of six choline based ILs were below than 2.0% which is a good agreement with the previous study. The highest value of kH was 109.23 atm gained by choline thiocyanate [Chl][tcy] and the lowest value of kH was 23.25 atm obtained by choline acetate [Chl][act]. There are many features that influence the solubility of H2S for example length of alkyl chain, free volume effect, molar density, type of anions and hydrogen bonding interaction. In order to understand the behaviour of H2S molecules in ILs system, the radial distribution function (RDF) of H2S-ILs and RDF for specific atom were analysed. Basically, the shorter the alkyl chain, increase in molar density of ILs, reduce the free volume thus provide less space for H2S to occupy and decrease insolubility.
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45

Gill, Dip Singh, Vivek Pathania, Bal Krishan Vermani et Raj Pal Sharma. « Behaviour of Some Copper(I) and Cobalt(III) Complexes in Acetonitrile and n-Butyronitrile at 298.15K ». Zeitschrift für Physikalische Chemie 217, no 6 (1 juin 2003) : 739–50. http://dx.doi.org/10.1524/zpch.217.6.739.20446.

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AbstractMolar conductances of a large number of copper(I) and cobalt(III) complexes, behaving as strong 1:1 electrolytes, have been measured in acetonitrile (AN) and n-butyronitrile (n-BTN) at 298.15K. The conductance data have been analyzed by the Shedlovsky method to evaluate Λ0 and KA values of these electrolytes. Limiting ion conductances (λi0) for various ions in AN have been calculated by using transference number data. In n-BTN, where no transference number data is available, such values have been calculated by an indirect method using Bu4NBPh4 as a reference electrolyte. The actual ionic radii (ri) for various ions in solution have been calculated using a modified form of Stokes’ law. The ionic radii (ri) for various complex ions have been compared with the ionic radii of two reference ions, Bu4N+ and Ph4B−, which are not solvated in dipolar aprotic solvents, to throw light on the solvation behaviour of these complex ions.
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46

Geetha, R., et R. Padmavathy. « Thermoacoustic, Electrochemical, Solvation and Antimicrobial Analysis of Ternary Potassium Salts Solutions at 308.15K ». International Journal of Current Research and Review 15, no 02 (2023) : 16–22. http://dx.doi.org/10.31782/ijcrr.2023.15203.

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Introduction: Amino acids join with each other by peptide bonds and build polymers referred to peptides and proteins. Peptides are recognized for being very therapeutic, selective and comparably safe. As a result, peptides are receiving more attention in pharmaceutical research and development. The scientific progress of ultrasonics has been employed extensively in past decades for both industrial and medical applications. Aim/Objectives: Ultrasonic investigation in non- aqueous solutions of electrolytes with peptides provide information that is helpful in understanding the behaviour of liquids/solutions system. In the present work, the ultrasonic velocity of a peptide with electrolyte in formamide has been measured at various concentrations at 308.15K. Methods: Utilizing the measured data the thermoacoustical, electrochemical and solvation analysis are carried out. The interionic and intermolecular interactions existing in the present system are studied in detail. Conclusion: The results arrived from ultrasonic methods have been corroborated with antimicrobial activity of the samples.
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Hitzenberger, Manuel, Thomas S. Hofer et Alexander K. H. Weiss. « Solvation properties and behaviour of lutetium(III) in aqueous solution—A quantum mechanical charge field (QMCF) study ». Journal of Chemical Physics 139, no 11 (21 septembre 2013) : 114306. http://dx.doi.org/10.1063/1.4820879.

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Lynden-Bell, R. M., et J. C. Rasaiah. « From hydrophobic to hydrophilic behaviour : A simulation study of solvation entropy and free energy of simple solutes ». Journal of Chemical Physics 107, no 6 (8 août 1997) : 1981–91. http://dx.doi.org/10.1063/1.474550.

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Marshall, William L. « Solvent structural constant and solvation behaviour applied to the description of aqueous electrolytes at 25–300 °C ». Journal of the Chemical Society, Faraday Transactions 1 : Physical Chemistry in Condensed Phases 82, no 8 (1986) : 2283. http://dx.doi.org/10.1039/f19868202283.

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Singh, Dharmendra, Gyanendra Sharma et Ramesh L. Gardas. « Exploration of the solvation behaviour of ascorbic acid in aqueous solutions of 1,2,4-triazolium based ionic liquid ». Journal of Molecular Liquids 244 (octobre 2017) : 55–64. http://dx.doi.org/10.1016/j.molliq.2017.08.113.

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