The dielectric properties of the hydrogen bonded binary system of non-associated polar liquid methyl benzoate (ester) and associated polar liquid N-methylaniline (secondary amine) were studied on both pure and equimolar binary mixtures of methyl benzoate and N-methylaniline in dilute solutions of benzene. AM1 semi-empirical calculations were performed on various conformers of the hydrogen bonded complex. The minimum enery conformer was selected and self-consistent reaction field calculations were performed on the resultant geometry to include solvent effects. The experimental value of dipole moment is compared with the calculated value for the conformers.

B. Subramanyam

Vemuri Rama Krishna Murthy

Amines

Binary mixtures

Conformations

Dielectric relaxation

Esters

Hydrogen bonds

Permittivity

Reaction kinetics

Conformational analysis

CONFORMERS

dipole moment

Loss factor

METHYL BENZOATE

METHYLANILINE

Molecular physics

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IIT Madras

Conformational and dielectric analysis of hydrogen bonded polar binary mixtures of methyl benzoate with N-methylaniline

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 interaction between the polar systems of isobutanol and aniline 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 and B3LYP with 6-31G and 6-31G+ 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 isobutanol and aniline 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 permittivities E), Bruggeman parameters (fB) have also been determined for isobutanol and aniline and the results were correlated. © 2012 Elsevier B.V. All rights reserved.

Journal of Molecular Structure

Microwave dielectric relaxation studies of hydrogen bonded polar binary mixtures of isobutanol and aniline

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 molecular interactions between the polar systems propan-2-ol with alkyl benzoates (methyl benzoate and ethyl benzoate), for various mole fractions and different temperatures, were studied by determining the dielectric permittivity using a LF impedance analyzer and Abbe's refractometer in the static and optical frequency regions, respectively. The effective Kirkwood correlation factor, corrective Kirkwood correlation factor, dipole moment, excess dipole moment, and excess Helmholtz free energy were calculated using the experimental data. Hamiltonian quantum mechanical calculations (ab initio and semiempirical)were performed using PC Spartan and Argus lab Modeling software for both pure and equimolar binary systems of propan-2-ol with alkyl benzoates. © Springer Science+Business Media, LLC 2011.

Journal of Solution Chemistry

Investigations on binary mixtures of propan-2-ol with methyl benzoate and ethyl benzoate

A conformational study on the 1:1 binary complex of acetone-methanol involving hydrogen bonding has been carried out using ab initio calculations on three isomers. The optimization uses a 3-21G basis set and the single run calculation is done at the 4-31G and 6-31G basis set levels. The circular double hydrogen bonded six membered structure is found to be stable. The calculated dipole moment is compared with the experimental value. The dipole moment of the system was measured at three microwave and one r.f. frequencies using Guggenhiem's method. © 1995.

Journal of Molecular Structure: THEOCHEM

Conformational study on the binary mixture acetone-methanol involving H-bonding

Journal of the American Chemical Society

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

The Journal of Physical Chemistry A

Are Hydrogen Bonds Covalent or Electrostatic? A Molecular Orbital Comparison of Molecules in Electric Fields and H-Bonding Environments

Clustering and dielectric behavior of alcohols

Journal	Molecular Physics
ISSN	00268976
Open Access	No