Extension of polar GC-SAFT to systems containing some oxygenated compounds: Application to ethers, aldehydes and ketones

The molecular interactions between the polar systems isopropyl alcohol (IPA) and aniline for various mole fractions at different temperatures were studied by determining the dielectric permittivity using an HP-LF impedance analyzer at radio frequencies, the plunger method in the microwave frequency range and Abbe’s refractometer in optical region. Kirkwood effective correlation factors, corrective Kirkwood correlation factors, excess permittivities, Bruggeman parameters, excess Helmholtz free energy, relaxation time, dipole moment and excessive dipole moment were calculated using the experimental data. Optimized geometries were calculated using Spartan Modeling software for both pure and equimolar systems of isopropyl alcohol and aniline for Hamiltonian quantum mechanical calculations. Conformational analysis of the formation of hydrogen bond between the two systems is supported by the FT-IR spectra.

Dielectric and Thermodynamic Studies on the Hydrogen Bonded Binary System of Isopropyl Alcohol and Aniline

Study of molecular interactions in the polar binary mixtures of N-methyl aniline and alcohols, using excess dielectric and thermodynamic parameters

Microwave dielectric relaxation spectroscopy studies on associative polar binary mixtures of nitrobenzene with primary alcohols

Dielectric relaxation study on dimethylacetamide with ethanolamine and dimethylaminoethanol binary mixtures has been carried out at eleven concentrations over the frequency range of 10 MHz to 20 GHz at 30°C using TDR technique. The least squares fit method has been used to obtain the static dielectric constant (ϵ0) and relaxation time (τ). By using these dielectric parameters, the excess permittivity (ϵE), excess inverse relaxation time (1/τ)E and Kirkwood correlation factor (geff) are also obtained for investigating the intermolecular interaction. Conformational analysis of the intermolecular interaction between DMA-ETA and DMA-DMAE systems is supported by the FTIR spectra.

Investigation of intermolecular interactions between amide-amine binary mixtures through dielectric relaxation study

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.

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

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. AM 1 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.

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

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

Th dielectric properti es or the hydrogen bonded binary system of non-associated polar liquid methyl benzoate (ester) and rolar liquid ani line (primary am~) have been smttrectOn15OtiiPure and equ imolar binary mixtures of methyl benzoate and an iline in dilute so lutions of benzene. AM I semi -empiri ca l calcu lati ons are performed on various conformers of the hydrogen honded comrlex . The minimum cnergy conformer is then selected and ah initio geometry optimization is rcrrormeci with 6-3! g(d ) hasis set. Self-consistent reaction fie ld calculations have been performed on the resu ltant geometry to include solvent effects. The calculated dipole moment is compared with the experimental valoe.) I b V <!': I "./ (.

http://nopr.niscair.res.in/bitstream/123456789/26671/1/IJPAP%2039%287%29%20461-466.pdf

M. Chitra

Papers

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

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

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

Conformational and dielectric analysis of hydrogen bonded polar binary mixtures of methyl benzoate with aniline

Experimental and theoretical analysis of hydrogen bonded polar system of isobutanol and isobutyraldehyde