Dielectric study of aqueous solution of acetonitrile

Helambe, S. N.; Lokhande, M. P.; Kumbharkhane, A.C.; Mehrotra, S. C.; Doraiswamy, S.

doi:10.1007/bf02848492

Cited by 31 publications

(10 citation statements)

References 11 publications

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“…There are several experimental studies [8 -19] of acetonitrile-water mixtures using NMR and IR spectroscopy [8 -14], mass spectroscopy [15], and dielectric spectroscopy [16,17]. Acetonitrile-water complex was also studied theoretically using ab initio methods [20,21] and molecular dynamics simulations [22][23][24].…”

Section: Introductionmentioning

confidence: 99%

Density functional study of hydrogen‐bonded acetonitrile–water complex

Chaudhari

Lee

2004

Int J of Quantum Chemistry

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ABSTRACT:We report the interaction of acetonitrile with one, two, and three water molecules using the Density Functional Theory method and the 6-31ϩG* basis set. Different conformers were studied and the most stable conformer of acetonitrile-(water) n complex has total energies -209.1922504, -285.6224478, and -362.068728 hartrees with one, two, and three water molecules, respectively. The corresponding binding energy for these three structures is 4.52, 8.34, and 22.48 kcal/ mol. The hydrogen-bonding results in blue, blue, and redshift in CϵN stretching mode in acetonitrile with one, two, and three water molecules, respectively, whereas there was a redshift in O-H symmetric stretching mode of water.

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Section: Introductionmentioning

confidence: 99%

Density functional study of hydrogen‐bonded acetonitrile–water complex

Chaudhari

Lee

2004

Int J of Quantum Chemistry

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“…There is formation of multimers and dimers. Earlier in [28][29][30][31], ε E was evaluated to confirm the formation of multimers and their nature in different binary mixtures of associating polar molecules. Figure 4 shows the plot of excess permittivity against molar fraction of FA for all temperatures.…”

Section: Resultsmentioning

confidence: 99%

Dielectric studies on binary mixtures of formamide with ethanolamine using the time domain technique

Undre¹,

Khirade²,

Jagdale³

et al. 2011

Lith. J. Phys.

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Dielectric relaxation measurements on formamide (FA) -ethanolamine (ETA) solvent mixtures have been carried out across the entire concentration range using time domain reflectometry technique at 15, 25, 35, and 45• C over the frequency range from 10 MHz to 10 GHz. The mixtures exhibit a principle dispersion of the Davidson-Cole relaxation type at microwave frequencies. Bilinear calibration method is used to obtain complex permittivity ε * (ω) from complex reflection coefficient ρ * (ω) over the frequency range 10 MHz to 10 GHz. The excess permittivity ε E , excess inverse relaxation time (1/τ ) E , Kirkwood correlation factor g eff , and thermodynamic parameters such as Gibbs energy of activation ∆G and molar enthalpy of activation ∆H are also calculated to study the solute-solvent interaction.

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“…For instance, À20 mV of zeta potential, which corresponds to the relatively high negative values observed in this study, will contribute about À2.1 kJ of electrostatic potential energy (in addition to energy from other interactions) needed to bring 1 mol of proton (or equivalent mono-charged species) to the shear plane of the particles, which is within the level of van der Waals interactions in chromatography (ranging from À2 to À4 kJ mol À1 [34]). Furthermore, upon addition of acetonitrile to an aqueous mobile phase, the pH of the mixture, as well as the dissociation constants (e.g., pK a values) of acidic species and silanol groups on the particle surface, will change [35][36][37], resulting in a change in d d (and thus a zeta-potential change). Accordingly corrected values of d d were derived, based on the relationship of zeta potential as a function of pH, as discussed below.…”

Section: Correction Of the Ionic Strength Values In Different Aqueousmentioning

confidence: 99%