Apparent molar volumes and compressibilities of lanthanum, gadolinium and lutetium trifluoromethanesulfonates in dimethylsulfoxide

Warmińska, Dorota; Wawer, Jarosław

doi:10.1016/j.jct.2012.06.020

Cited by 9 publications

(10 citation statements)

References 33 publications

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“…(a) Density data and (b) deviations between measured density data and those correlated with the new modified Tait equation of DMSO at temperatures: (■), 293.15 K; (○), 298.15 K; (▲), 313.15 K; (◇), 333.15 K; (▼), 353.15 K; (□), 373.15 K; (●), 393.15 K; (△), 413.15 K; (◆), 433.15 K; (×), 453.15 K; and (★), 473.15 K. Solid lines, dashed lines, and symbols are new modified Tait, PC-SAFT correlation, and experimental data, respectively. Literature data , at temperatures (red symbols) (▶) 298.15 K; (▽) 303.15 K; (◀) 308.15 K; (filled rectangle) 313.15 K; (◊) 323.15 K; (⧫) 333.15 K; and (open rectangle) 353.15 K.…”

Section: Resultsmentioning

confidence: 99%

Experimental High-Temperature, High-Pressure Density Measurement and Perturbed-Chain Statistical Associating Fluid Theory Modeling of Dimethyl Sulfoxide, Isoamyl Acetate, and Benzyl Alcohol

2019

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Experimental high-temperature, high-pressure (HTHP) density of three solvents including dimethyl sulfoxide, benzyl alcohol, and isoamyl acetate was measured at temperatures of 293.15–473.15 K and pressures up to 35–37.5 MPa. The density was measured with an Anton Paar density meter (DMA HP) at 20 K and 2.5 MPa intervals. The calibration fluids were water and benzene. The combined expanded uncertainty of density taking into account the device specification and the impurities of the materials was 1 kg·m–3 (0.95 level of confidence). The experimental density data were correlated with the Tait and new modified Tait equations. The thermal expansion coefficient (α p ) and isothermal compressibility (κ T ) were calculated with the new modified Tait equations. Moreover, the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state was used to model the density data at HTHP. In most cases, the PC-SAFT parameters are obtained from saturated vapor pressure and liquid phase density; however, these parameters were calculated from the density at HTHP in the present study. Regarding these parameters, thermodynamic properties such as the thermal expansion coefficient (α p ), isothermal compressibility (κ T ), isobaric heat capacity (C P ), and speed of sound (u) were calculated. Acceptable agreement between the results with experimental data demonstrated the accuracy of modeling with the obtained parameters.

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Section: Resultsmentioning

confidence: 99%

Experimental High-Temperature, High-Pressure Density Measurement and Perturbed-Chain Statistical Associating Fluid Theory Modeling of Dimethyl Sulfoxide, Isoamyl Acetate, and Benzyl Alcohol

2019

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“…4,5 The Ln 3+ 2 with apparent molar volumes and compressibilities of Ln 3+ trifluoromethanesulfonates in DMSO. 30 In addition, gas phase ab initio calculations by us 31 have shown that, probably, the first coordination shell is made by a more complex environment where a regular structure of eight oxygen atoms coexist with a structure with nine oxygen atoms, the latter being substantially iso-energetic with the former.…”

Section: Introductionmentioning

confidence: 99%

Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations

2015

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We present a study of the solvation of lanthanoid(III) ions in liquid dimethyl sulfoxide (DMSO) using molecular dynamics simulations employing a newly developed polarizable force field. The van der Waals (vdW) parameters were obtained for La(3+) and Lu(3+) (the first and the last in the lanthanoid(III) series) using ab initio data. The parameters of the other ions can be extrapolated based on physical considerations without additional (and costly) quantum chemistry calculations. This extrapolation procedure has been successfully applied to Gd(3+). The outcomes of our simulations turn out to be in agreement with both the experimental data available in the literature and the ab initio results. A small adjustment of the vdW parameters further increases the agreement with experiments and has allowed us to provide structures, geometrical parameters, and coordination numbers. For heavy lanthanoids (Gd and Lu) we obtain clearly an 8-fold coordination, with a distorted square antiprism (SAP) geometry in agreement with EXAFS and XANES experiments; for the La(3+) ion, our force field predicts a mixed situation with both the 8-fold SAP and 9-fold geometry where the SAP structure is capped by a ninth molecule added over one face.

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“…45 This result was confirmed in a very recent investigation dealing with apparent molar volumes and compressibilities of Ln 3+ trifluoromethanesulfonates in DMSO. 46 …”

Section: Introductionmentioning

confidence: 99%

“…45 This result was confirmed in a very recent investigation dealing with apparent molar volumes and compressibilities of Ln 3+ trifluoromethanesulfonates in DMSO. 46 Here, we present a detailed description of the K-edge XANES data analysis for three ions, namely La 3+ , Gd 3+ and Lu 3+ , with the aim of providing definitive insights into the coordination structure of Ln 3+ ions in DMSO solution. Moreover, we show the feasibility and the power of XANES performed at high energy in providing important information on the coordination structure of lanthanoid containing systems.…”

Section: Introductionmentioning

confidence: 99%

K-edge XANES investigation of octakis(DMSO)lanthanoid(iii) complexes in DMSO solution and solid iodides

D’Angelo

Migliorati

Spezia

et al. 2013

Phys. Chem. Chem. Phys.

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The potentiality of high energy XANES (X-ray absorption near edge structure) as a structural tool for lanthanoid-containing systems has been explored. The K-edge XANES spectra of La3+, Gd3+, and Lu3+ ions both in DMSO solution and solid octakis(DMSO) lanthanoid(III) iodides have been analysed. Although the K-edges of lanthanoids cover the energy range 38 (La) to 65 (Lu) keV, the large widths of the core hole states do not appreciably reduce the potential structural information of XANES data. We show that, for lanthanoid compounds, accurate structural parameters are obtained from the analysis of K-edge XANES signal if a deconvolution procedure is carried out. We found that in solid octakis(DMSO) lanthanoid(III) iodides the Ln3+ ions are coordinated by eight DMSO ligands arranged in a quite symmetric fashion. In DMSO solution the Ln3+ ions retain a regular eight-coordination structure and the coordination number does not change along the series. At variance with water the second coordination shell has been found to provide a negligible contribution to the XANES spectra of Ln3+ ions in DMSO solution.

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Apparent molar volumes and compressibilities of lanthanum, gadolinium and lutetium trifluoromethanesulfonates in dimethylsulfoxide

Cited by 9 publications

References 33 publications

Experimental High-Temperature, High-Pressure Density Measurement and Perturbed-Chain Statistical Associating Fluid Theory Modeling of Dimethyl Sulfoxide, Isoamyl Acetate, and Benzyl Alcohol

Experimental High-Temperature, High-Pressure Density Measurement and Perturbed-Chain Statistical Associating Fluid Theory Modeling of Dimethyl Sulfoxide, Isoamyl Acetate, and Benzyl Alcohol

Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations

K-edge XANES investigation of octakis(DMSO)lanthanoid(iii) complexes in DMSO solution and solid iodides

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