Dielectric properties and hydrogen bonding interaction behaviour in binary mixtures of glycerol with amides and amines

Sengwa, R. J.; Khatri, Vinita; Sankhla, Sonu

doi:10.1016/j.fluid.2008.01.024

Cited by 68 publications

(31 citation statements)

References 27 publications

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“…It is also impossible to separate the average correlation factor g 1 and g 2 from single value of the static dielectric constant without any assumptions. Luzar suggested theoretical model based on mean field approximation for hydrogen bonded mixture [16].The correlation factor g 1 21 are the average angles between neighboring dipoles of solvent and solute molecule. Since "g" is measure of the molecular association between a reference molecule and its nearest neighbors, the departure of "g" from unity can be indicative of molecular association.…”

Section: Resultsmentioning

confidence: 99%

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Dielectric Relaxation Study of Aqueous Amides in Non-Polar Solute Using Picoseconds Time Domain Technique

Mahajan¹,

Kumbharkhane²

2012

IJBBB

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Abstract-The dielectric permittivity of amide -1, 4-dioxane (DX) for various concentrations has been studied in the frequency range from 10 MHz to 30 GHz using the time domain reflectometry (TDR) method. A hydrogen bonded theory suggested by Luzar is applied to compute correlation terms for the mixtures. Static permittivity for the mixtures can be explained using the Luzar model by assuming the formation of two types of hydrogen bonded dimmers, one between amide-amide (pair 1) and other between amide-1, 4-dioxane (pair 2). The numbers of these pairs are also estimated as a function of concentration. Index Terms-Dielectric permittivity, relaxation time, time domain reflectometry (TDR), bruggeman factor I. INTRODUCTIONAmide represents an important class of bio-organic solvent. The hydrogen bond formation ability of these solvents is useful in understanding the peptide linkage in complex bio-systems [1]- [3]. The study of hydrogen bonding molecular interactions of binary mixtures is currently a significant challenge in the research field of science and technology. Hydrogen bond constitutes a very interesting class of intermolecular interactions, which are of extreme importance in many fields of chemistry and molecular biology. "Hydrogen Bonding in Biological Structures" can be used in many ways by biophysicists [4]. The study of the H-bonds of the type O=H ---O=C occupies a position of considerable importance as it relates to the study of biopolymers [5]. In the case of amides, N, N-dimethylformamide (DMF) is able to form the H-bonded network structures with dipolar aprotic and protic solvents [6]. Malathi M. et al. have studied mutual interaction of amides with non polar solvents to understand the conformational stability of protein molecules [7]. Thenappan and Sankar were studied hydrogen-bonded complexes of alcohol with N, N-dimethylformamide (DMF) [8]. DMF is a widely used solvent for many recently developed synthetic procedures because of its powerful solvating properties [9]. N-methylacetamide (NMA) is the most frequently used analog compound for the peptide unit in Manuscript received February 4, 2012; revised March 25, 2012 proteins. Paul Firman and S. Sahoo were studied the mixture of N-methylacetamaide (NMA) with non-polar solvent [10], [11]. The non polar solvent 1, 4-dioxane (DX) is used as a laboratory reagent and as a solvent for the production of cellulose acetate, ethyl cellulose, benzyl cellulose, dyes, oils, fats and polyvinyl polymers. The intermolecular interaction plays an important part in intermolecular recognition processes essential to most of biological systems. It also found that Physical and chemical phenomenon of binary systems are closely related to the intermolecular interactions.In the present work, we report a comparative dielectric relaxation study of amide (DMF and NMA) with non polar solute (DX) at various concentrations at 25 o C employing Time Domain Reflectometry (TDR) in the frequency range of 10 MHz-30 GHz. The complex permittivity spectra of DMF-DX and NMA-DX have been fitt...

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Section: Resultsmentioning

confidence: 99%

“…The hydrogen bond formation ability of these solvents is useful in understanding the peptide linkage in complex bio-systems [1]- [3]. The study of hydrogen bonding molecular interactions of binary mixtures is currently a significant challenge in the research field of science and technology.…”

Section: Introductionmentioning

confidence: 99%

Dielectric Relaxation Study of Aqueous Amides in Non-Polar Solute Using Picoseconds Time Domain Technique

Mahajan¹,

Kumbharkhane²

2012

IJBBB

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“…M is negligible. In these calculations an experimental value of the high-frequency dielectric constant (ε ∞ = 2.0903 18,19 ) of MEA was used.…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): An evaluation of existing force fields

Afify

Sweatman

2018

The Journal of Chemical Physics

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We present a complete classical molecular dynamics (MD) study of the dielectric heating of liquid monoethanolamine (MEA) at microwave (MW) frequencies ranging from 1.0 to 10.0 GHz. The detailed dielectric properties predicted by a series of existing empirical force fields of MEA were carefully compared to experimental results. We find that all the evaluated force fields were unable to accurately predict experimental static dielectric constant, frequency-dependent dielectric spectra, and MW heating profiles of liquid MEA, although GROMOS-aa (all-atom GROningen molecular simulation) is the most accurate of those tested. With an isotropic scaling of partial atomic charges, the modified GROMOS-aa and OPLS-aa (all-atom optimized potentials for liquid simulations) force fields could accurately reproduce the experimental static dielectric constant and frequency-dependent dielectric spectra, but they failed to predict MW heating rates directly from MD heating simulations. Thus, the recently presented approach [F. J. Salas et al., J. Chem. Theory Comput. 11, 683 (2015); A. P. de la Luz et al., ibid. 11, 2792 (2015)] to tune existing force fields is not an ideal approach to produce force fields suitable for accurate dielectric heating studies.

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“…Krishna and Sastry [5] studied the dielectric and thermodynamic properties of aniline in isopropyl alcohol at five different temperatures. So many attempts have been made in the study of dielectric properties of aniline and alcohols [6][7][8][9][10][11]. But no attempt has been taken for the dielectric study of anilines like aniline, o-chloroaniline (o-CA), m-chloroaniline (m-CA), oanisidine (o-A), and m-anisidine (m-A) with 2-butoxyethanol (2-BE).…”

Section: Introductionmentioning

confidence: 99%

Dielectric Relaxation Studies of 2-Butoxyethanol with Aniline and Substituted Anilines Using Time Domain Reflectometry

Jeevanandham¹,

Kumar

Periyasamy

et al. 2014

Advances in Physical Chemistry

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The complex dielectric spectra of 2-butoxyethanol with aniline and substituted anilines like aniline, o-chloroaniline, mchloroaniline, o-anisidine and m-anisidine binary mixtures in the composition of different volumes of percent (0%, 25%, 50%, 75%, and 100%) have been measured as a function of frequency between 10 MHz and 30 GHz at 298.15 K. The dielectric parameters like static dielectric constant ( 0 ) and relaxation time ( ) have been obtained by using least square fit method. By using these parameters ( 0 , ), effective Kirkwood correlation factor ( eff ), corrective Kirkwood correlation factor ( ), Bruggeman factor ( ), excess dielectric constant ( ), and excess inverse relaxation time (1/ ) values are calculated and discussed to yield information on the dipolar alignment and molecular rotation of the binary liquid mixtures. From all the derived dielectric parameters, molecular interactions are interpreted through hydrogen bonding.

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Dielectric properties and hydrogen bonding interaction behaviour in binary mixtures of glycerol with amides and amines

Cited by 68 publications

References 27 publications

Dielectric Relaxation Study of Aqueous Amides in Non-Polar Solute Using Picoseconds Time Domain Technique

Dielectric Relaxation Study of Aqueous Amides in Non-Polar Solute Using Picoseconds Time Domain Technique

Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): An evaluation of existing force fields

Dielectric Relaxation Studies of 2-Butoxyethanol with Aniline and Substituted Anilines Using Time Domain Reflectometry

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