title: Temperature-dependent microwave dielectric relaxation studies of hydrogen bonded polar binary mixtures of propan-1-ol and propionaldehyde.
abstract: 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 (ε(E)), excess inverse relaxation time (1/τ)(E), Bruggeman parameter (f(B)) have also been determined for propan-1-ol and propionaldehyde and the results were correlated.
authors.affiliation: Gitam University-Hyderabad Campus, Rudraram Village, Patancheru (M) Medak District, AP 502329, India. vishwam@gitam.edu
authors.forename: T
authors.initials: T
authors.lastname: Vishwam
authors.forename: K
authors.initials: K
authors.lastname: Parvateesam
authors.forename: S
authors.initials: S
authors.lastname: Sreeharisastry
authors.forename: V R K
authors.initials: VR
authors.lastname: Murthy
mesh_terms: D000433:1-Propanol / Q000737:chemistry*; D000447:Aldehydes / Q000737:chemistry*; D006860:Hydrogen Bonding; D008872:Microwaves; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared; D013696:Temperature
chemical_list: D000447:Aldehydes; D000433:1-Propanol; C005556:propionaldehyde
keywords: Complex dielectric permittivity; Dipole moment; Kirkwood correlation factor and ab-initio calculations; Relaxation time