Elucidation of molecular interactions of aspartic acid with aqueous potassium sorbate and sodium benzoate: Volumetric, viscometric and FTIR spectroscopic investigation

Dhal, Kshirabdhitanaya; Singh, Sulochana; Talukdar, Malabika

doi:10.1016/j.molliq.2022.118659

Cited by 23 publications

(2 citation statements)

References 45 publications

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“…Using band deconvolution techniques, the authors of the latter study assign two AS stretch vibrations, one for

C_{α} -

-

O (1601

{cm}^{- 1}

) and the other one for

C_{β} -

-

O (1576

{cm}^{- 1}

). A recent recorded spectrum for a 0.01 m solution of aspartic acid in water, appearing in Reference 79, displays a strong band at 1600

{cm}^{- 1}

, a shoulder around 1510

{cm}^{- 1}

and another peak at 1350

{cm}^{- 1}

. However, band assignment is not provided in the latter work.…”

Section: Resultsmentioning

confidence: 93%

Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations

2023

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The presence of carboxyl groups in a molecule delivers an affinity to metal cations and a sensitivity to the chemical environment, especially for an environment that can give rise to intermolecular hydrogen bonds. Carboxylate groups can also induce intramolecular interactions, such as the formation of hydrogen bonds with donor groups, leading to an impact on the conformational space of biomolecules. In the latter case, the protonation state of the amino groups plays an important role. In order to provide an accurate description of the modifications induced in a carboxylated molecule by the formation of hydrogen bonds, one needs a compromise between a quantum chemical description of the system and the necessity to take into account explicit solvent molecules. In this work, we propose a bottom‐up approach to study the conformational space and the carboxylate stretching band of (bio)organic anions. Starting from the anions in a continuum solvent, we then move to calculations using a microsolvation approach including one explicit water molecule per polar group, immersed in a continuum. Finally, we run QM/MM molecular dynamics simulations to analyze the solvation properties and to explore the anions conformational space. The results thus obtained are in good agreement with the description given by the microsolvation approach and they bring a more detailed description of the solvation shell and of the intermolecular hydrogen bonds.

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“…Using band deconvolution techniques, the authors of the latter study assign two AS stretch vibrations, one for

C_{α} -

-

O (1601

{cm}^{- 1}

) and the other one for

C_{β} -

-

O (1576

{cm}^{- 1}

). A recent recorded spectrum for a 0.01 m solution of aspartic acid in water, appearing in Reference 79, displays a strong band at 1600

{cm}^{- 1}

, a shoulder around 1510

{cm}^{- 1}

and another peak at 1350

{cm}^{- 1}

. However, band assignment is not provided in the latter work.…”

Section: Resultsmentioning

confidence: 93%

Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations

2023

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“…The current study is very valuable in a variety of industries, including those in the food, chemical, and pharmaceutical sectors. The ultrasonic, volumetric, and viscometric studies of sodium benzoate and tripotassium citrate in aqueous and binary aqueous environments have been the subject of various works according to our review of the literature. – For instance, Kumar et al . scrutinized the influence of citrate salts (trisodium citrate and tripotassium citrate) on the ultrasonic and volumetric properties of aqueous sucrose solutions.…”

Section: Introductionmentioning

confidence: 99%

Explorations on Solute–Solvent Interactions of Tripotassium Citrate and Sodium Benzoate in Aqueous 1-Ethyl-3-methylimidazolium Ethyl Sulfate Solutions: Physicochemical, Spectroscopic, and Computational Approaches

Singh,

Majid,

Richu

et al. 2023

J. Chem. Eng. Data

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The present research work is concerned with the thermophysical properties of tripotassium citrate and sodium benzoate in aqueous (0.10, 0.15, and 0.20) mol·kg–1 1-ethyl-3-methylimidazolium ethyl sulfate solutions at temperatures ranging (293.15–313.15) K and 101.3 kPa pressure. The experimentally acquired density, sound speed, and viscosity data have been employed to determine numerous densimetric, acoustic, and viscometric parameters including the apparent molar volumes (V ϕ), partial molar volumes at infinite dilution (V ϕ 0), limiting apparent molar expansibilities (E ϕ 0), apparent molar isentropic compressibilities (K ϕ,s), transfer properties, hydration number (n H), viscosity B-coefficients, and thermodynamic parameters of viscous flow (Δμ1 0, Δμ2 0, ΔH 2 0, and TΔS 2 0). The above-mentioned parameters have been evaluated for the examination of interactions that are prevailing among tripotassium citrate/sodium benzoate and 1-ethyl-3-methylimidazolium ethyl sulfate in an aqueous medium. In addition, UV spectral analysis was used for the examination of interactions existing among the considered systems. Furthermore, the band gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for the studied systems and the interaction characteristics have been calculated using density functional theory. The obtained results inferred the predominance of the hydrophilic–hydrophilic interactions in the systems under investigation.

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Ultrasonic and Conductometric Studies on l-Aspartic Acid and l-Glutamic Acid in Aqueous Solutions of Sodium Acetate

Dhal,

Singh,

Talukdar

2023

J Solution Chem

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Elucidation of molecular interactions of aspartic acid with aqueous potassium sorbate and sodium benzoate: Volumetric, viscometric and FTIR spectroscopic investigation

Cited by 23 publications

References 45 publications

Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations

Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations

Explorations on Solute–Solvent Interactions of Tripotassium Citrate and Sodium Benzoate in Aqueous 1-Ethyl-3-methylimidazolium Ethyl Sulfate Solutions: Physicochemical, Spectroscopic, and Computational Approaches

Ultrasonic and Conductometric Studies on l-Aspartic Acid and l-Glutamic Acid in Aqueous Solutions of Sodium Acetate

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