Thermodynamic characteristics of water-N-methylpyrrolidone mixtures and intermolecular interactions in them

Zaichikov, A. M.

doi:10.1134/s1070363206040219

Cited by 18 publications

(8 citation statements)

References 20 publications

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“…From the standard deviations of the above c k parameters, we calculated the uncertainty on the excess molar enthalpy at equimolar composition ( H x W =0.5 E = −2407 ± 20 J mol –1 ) and on the excess partial molar enthalpy of each component at infinite dilution ( H̅ N E,∞ = −20.6 ± 0.3 and H̅ W E,∞ = −4.5 ± 0.3 kJ mol –1 ). Our H E and H̅ i E,∞ data agree with those of the literature: the H E values at equimolar composition obtained by the RK coefficients from the work of Zaichikov et al and Macdonald et al are −2440 ± 25 and −2476 ± 75 J mol –1 , respectively; the H̅ N E,∞ obtained by other authors , are −21.1 ± 0.4 and −21.2 ± 0.4 kJ mol –1 . As concerns the excess partial molar enthalpies, there are no data for this mixture available in the literature to compare directly with the present results.…”

Section: Resultssupporting

confidence: 91%

NMR, Calorimetry, and Computational Studies of Aqueous Solutions of N-Methyl-2-pyrrolidone

et al. 2014

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N-Methyl-2-pyrrolidone (NMP) is a solvent with applications in different industrial fields. Although largely employed in aqueous mixtures, little is known on the structural and dynamic properties of this system. In order to improve the knowledge on NMP aqueous solutions, useful to the development of their applications, NMR spectroscopy, calorimetric titration, and puckering analysis of molecular dynamics (MD) simulations were employed in this work. Our calorimetric study evidenced the presence of strong interactions between NMP and water and revealed that, under comparable conditions, the solvation of NMP by water results in an interaction stronger than the solvation of water by NMP. Overall, the changes of (1)H and (13)C chemical shifts and 2D ROESY spectra upon dilution suggested a preferential location of water nearby the carbonyl group of NMP and the formation of hydrogen bonding between these two molecules. In parallel, observation of correlation times by (13)C NMR spectroscopy evidenced a different dynamic behavior moving from the NMP-rich region to the water-rich region, characterized by a maximum value at about 0.7 water mole fraction. MD simulations showed that the NMP conformation remains the same over the whole concentration range. Our results were discussed in terms of changes in the NMP assembling upon dilution.

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Section: Resultssupporting

confidence: 91%

NMR, Calorimetry, and Computational Studies of Aqueous Solutions of N-Methyl-2-pyrrolidone

et al. 2014

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“…A similar observation was described by Phaechamud et al (2012). At low concentrations, the NMP amide function undergoes mainly hydrophobic interactions, while it interferes strongly with hydrogen bonding at higher concentrations (Zaichikov, 2006, Jia et al, 2014). Both interactions may impact polymer micelle and gel formation, and lead to the complex relation between GPT and NMP/water ratio.…”

Section: Discussionsupporting

confidence: 77%

In vitro evaluation of poloxamer in situ forming gels for bedaquiline fumarate salt and pharmacokinetics following intramuscular injection in rats

Hemelryck

Dewulf

Niekus

et al. 2019

International Journal of Pharmaceutics: X

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“…At low NMP mole fraction this property rises with the temperature rise, as occurs with systems with marked H-bonding networks; however, at high NMP concentration it is almost temperature independent. The composition effect on the temperature coefficients of internal pressure may be saved to analyze the mixing scheme in Figure , where two linear stretches and a transition bending region are obtained . The outset of the bending region corresponds to a mole fraction coincident with the minimum in the partial molar excess volume; the ending appears at a mole fraction close to the completion of the linear region after the minimum in the partial molar excess volume.…”

Section: Resultsmentioning

confidence: 99%

Measurements and Predictive Models for the N-Methyl-2-pyrrolidone/Water/Methanol System

et al. 2008

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This work reports on the properties and structure of N-methyl-2-pyrrolidone in binary and ternary liquid mixtures with water and/or methanol. A comprehensive set of thermophysical properties have been measured at 298.15 K and 0.1 MPa over the whole composition range. On the basis of the derived excess and mixing properties, the fluid structure was analyzed by looking into the forces and geometry factors that effectively control the mixture behavior. Application of the inverted Kirkwood-Buff theory provides a reasonable link between the macroscopic properties and the microscopic features. A density functional theory computation was carried out to analyze the structure and energy features of the hydrogen bonded complexes formed between the components. Use of semiempirical models in the framework of molecular-based equations of state according to the PC-SAFT approach led to unsatisfactory predicted thermophysical properties. The conclusions arrived at give away the existence of strong heteroassociations and hydrogen bonding self-associations that determine the complex nature of the fluid structure.

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Thermodynamic characteristics of water-N-methylpyrrolidone mixtures and intermolecular interactions in them

Cited by 18 publications

References 20 publications

NMR, Calorimetry, and Computational Studies of Aqueous Solutions of N-Methyl-2-pyrrolidone

NMR, Calorimetry, and Computational Studies of Aqueous Solutions of N-Methyl-2-pyrrolidone

In vitro evaluation of poloxamer in situ forming gels for bedaquiline fumarate salt and pharmacokinetics following intramuscular injection in rats

Measurements and Predictive Models for the N-Methyl-2-pyrrolidone/Water/Methanol System

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