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

Abstract

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.

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

“…It is very clear from the experimental dipole moment values that there is an increase in the dipole moment of equi molar mixture when compared to the individual systems. This may be due to the formation of hydrogen bonding between the mixture systems [33]. The theoretical dipole moment values, mainly Hartree-Fock calculations, are in good agreement with the experimental values.…”

Dielectric, Thermodynamic, and Computational Studies of Hydrogen Bonded Binary Mixtures of N-Methylaniline with Propan-1-ol and Isopropyl Alcohol

“…It is very clear from the experimental dipole moment values that there is an increase in the dipole moment of equimolar mixture when compared to the individual systems. is may be due to the formation of hydrogen bonding between the mixture systems [29]. e theoretical dipole moment values, mainly Hartree-Fock calculations, are in good agreement with the experimental values.…”

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

“…But the relaxation times of pure MB and EB are less compared to IPA. This is due to the non-existence of self associated groups [26]. The relaxation times are found to decrease as the concentration of MB and EB increases in IPA at all temperatures are provided in Table 2, indicating the formation of hydrogen bonding between hydroxyl group (-OH) of IPA and -CH group of Benzoates, which restricts the free internal rotation of the molecules.…”