The dielectric behaviour of polar liquids such as propan-1-ol, propionaldehyde and their equimolar binary mixture in non-polar solvent benzene is studied in the microwave frequency range using the cavity perturbation technique at 6.218 GHz (J band), 9.880 GHz (X band), 16.331 GHz (P band) and 24.951 GHz (K band). Ab initio geometry optimization is performed in the 6-31G (d) basis set using the Gaussian 94W program for both pure and binary systems of propan-1-ol and propionaldehyde. Dipole moments of the binary mixtures are calculated from the dielectric data using Higasi's method and compared with the ab initio results. Conformational analysis of the formation of hydrogen bond between the propan-1-ol and propionaldehyde is supported by the FT-IR spectra. The average relaxation times are calculated from their respective Cole-Cole plots.

Venkatachalam Subramanian

Department Of Physics

Vemuri Rama Krishna Murthy

Aldehydes

Binary mixtures

Conformations

dipole moment

Hydrogen bonds

Microwave frequencies

Permittivity

Perturbation techniques

Dielectric analysis

EQUIMOLAR BINARY MIXTURES

PROPIONALDEHYDES

alcohols

IIT Madras is a public technical and research university located in Chennai, Tamil Nadu. Founded in 1959, it is recognised as an Institute of National Importance.

IIT Madras has been ranked as the top engineering institute in India for four years in a row by the National Institutional Ranking Framework of the MHRD

It currently offers undergraduate, postgraduate and research degrees across 16 disciplines in Engineering, Sciences, Humanities and Management. About 596 faculty belonging to science and engineering departments and centres of the Institute are engaged in teaching, research and industrial consultancy.

IIT Madras

Conformational and dielectric analysis of hydrogen bonded polar binary mixtures of propan-1-ol with propionaldehyde

Molecular Physics

The molecular Interaction between the polar systems of propan-1-ol and propionaldehyde for various mole fractions at different temperatures were studied by determining the frequency dependent complex dielectric permittivity by using the open-ended coaxial probe technique method in the microwave frequency range from 20 MHz to 20 GHz. The geometries are optimized at HF, B3LYP and MP2 with 6-311G and 6-311G+ basis sets. Dipole moments of the binary mixtures are calculated from the dielectric data using Higasi's method and compared with the theoretical results. Conformational analysis of the formation of hydrogen bond between the propan-1-ol and propionaldehyde is supported by the FT-iR and molecular polarizability calculations. The average relaxation times are calculated from their respective Cole-Cole plots. The activation entropy, activation enthalpy and Kirkwood correlation 'g' factor, excess permittivity (εE), excess inverse relaxation time (1/τ)E, Bruggeman parameter (fB) have also been determined for propan-1-ol and propionaldehyde and the results were correlated. © 2013 Elsevier B.V. All rights reserved.

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Temperature-dependent microwave dielectric relaxation studies of hydrogen bonded polar binary mixtures of propan-1-ol and propionaldehyde

The molecular interactions between the polar systems N-methylaniline with alcohols, propan-1-ol, and isopropyl alcohol for various mole fractions at different temperatures are studied by determining the dielectric permittivity using LF impedance analyzer, microwave bench, and Abbe's refractometer in radio, microwave, and optic frequency regions, respectively. Dipole moment, excess dipole moment, excess Helmholtz free energy, excess permittivity, excess inverse relaxation time, and excess thermodynamical values are calculated using experimental data. Hamiltonian quantum mechanical calculations are performed using PC Spartan and ArgusLab modeling softwares for both pure and equimolar binary systems of N-methyl aniline with alcohols. © 2013 T. Vijaya Krishna et al.

Fulltext

Journal of Chemistry

Dielectric, thermodynamic, and computational studies of hydrogen bonded binary mixtures of n-methylaniline with propan-1-ol and isopropyl alcohol

The dielectric and thermodynamic studies on polar binary mixtures of alcohol (propan-2-ol) with, alkyl benzoates (methyl benzoate and ethyl benzoate) have been carried out, at different temperatures and mole fractions, using - LF impedance analyzer, Microwave bench and Abbe's refractometer in radio, microwave (X-Band) and high frequency regions respectively. The experimental data is used to correlate the dielectric and thermodynamic parameters like static permittivity, high frequency permittivity, effective Kirkwood correlation factor, corrective Kirkwood correlation factor, excess Helmholtz free energy, dipole moment, excessive dipole moment, relaxation time and excess thermodynamic parameters. These parameters are used to interpret the molecular interaction between the molecular species of the liquid mixtures. © 2011 Elsevier B.V.

Journal of Molecular Liquids

Correlations among dielectric and thermodynamic parameters in hydrogen bonded binary mixtures of alcohol and alkyl benzoates

The dielectric and thermodynamic studies on polar binary mixtures of N-methyl aniline with alcohols - propan-1-ol and propan-2-ol have been carried out, at different temperatures and mole fractions. LF impedance analyzer, Microwave bench and Abbe's refractometer are used respectively in radio, microwave (X-Band) and high frequency regions to determine the dielectric data. The experimental data is used to correlate the dielectric and thermodynamic parameters - static permittivity, high frequency permittivity, Kirkwood effective correlation factor, corrective Kirkwood correlation factor, excess permittivity, excess Helmholtz free energy, dipole moment, excessive dipole moment, relaxation time, excess inverse relaxation time and the excess thermodynamic parameters. These parameters are used to interpret the molecular interactions between the molecular species of the liquid mixtures. © 2011 IACS.

Indian Journal of Physics

Correlation studies on dielectric and thermodynamic parameters in the binary mixtures of N-methyl aniline and alcohols

The dielectric relaxation study for the hydrogen bonded binary system of polar liquid isopropyl alcohol in non-associated liquids-methyl benzoate and ethyl benzoate has been carried out, using the HP-LF impedance analyzer in static region, Plunger method in microwave frequency region and Abbe's refractometer in optic region, at different temperature and mole fractions. The dielectric parameters viz. static, optic permittivity, excess permittivity, Bruggeman parameter, relaxation time, excess inverse relaxation time and thermodynamic parameters have been obtained. The dielectric parameters show systematic change with temperature and concentrations. Conformational analysis of the formation of hydrogen bond in the binary mixture systems isopropyl alcohol with methyl benzoate and ethyl benzoate is supported by FT-IR. Hamiltonian quantum mechanical calculations such as AM1, PM3 and MNDO optimized converged geometry operation is performed by using Spartan Modeling software for both pure and equi molar systems and thus the FT-IR spectra are obtained and further compared with the experimental values. © 2010 Elsevier B.V. All rights reserved.

Journal of Molecular Structure

Conformational and dielectric relaxation studies on hydrogen bonded binary mixture of isopropyl alcohol in methyl benzoate and ethyl benzoate

The excess parameter studies in the microwave frequency region (X-band) on complex dielectric permittivity for the binary mixtures are reported. The methods employed are fixed cavity perturbation technique and adjustable plunger cavity technique. Also Gopalakrishna method is used to calculate the relaxation time of the polar solute in a non-polar solvent. The samples under study are acetonitrile, chlorobenzene, dimethyl formamide, carbon tetrachloride and benzene. © 1993 the Indian Academy of Sciences.

Pramana

Dielectric studies of some binary liquid mixtures using microwave cavity techniques

To derive the expression for complex dielectric and magnetic susceptibilities, an easy and alternate approach is proposed. This analysis is based on the assumption that the cavity is equivalent to an isolated lumped resonant circuit. The results are identical with standard expressions. Results of a few samples are also tabulated. © 1989.

Solid State Communications

A method for the evaluation of microwave dielectric and magnetic parameters using rectangular cavity perturbation technique

Physics and Chemistry of Liquids

Influence of Solvent Environment on Linear Correlation Factor and Dielectric Relaxation Time of Ethanediol, 1,2 Propanediol, Diethylene Glycol and Cyclohexanol

Bulletin of the Chemical Society of Japan

Dielectric Relaxation and Molecular Structure. V. Application of the Single Frequency Method to Systems with two Debye Dispersions

Canadian Journal of Chemistry

Dielectric Relaxation of the Butyl Alcohols in p-Xylene Solution

Journal	Molecular Physics
ISSN	00268976
Open Access	No