Study of molecular interactions in the polar binary mixtures of N-methyl aniline and alcohols,using excess dielectric and thermodynamic parameters |
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| Institution: | 1. Department of Physics, Vasireddy Venkatadri Institute of Technology, Nambur 522 508, India;2. Department of Physics, Hindu College Techno Campus, Amaravathi Road, Guntur 522 002, India;1. Materials Chemistry, Paris Lodron University Salzburg, Hellbrunner Str. 34, A-5020 Salzburg, Austria;2. Faculty of Physics, University of Vienna, Strudlhofgasse 4, A-1090 Vienna, Austria;1. College of Materials Science and Engineering, Fujian Normal University, Fuzhou 350007, PR China;2. Key Laboratory of Polymer Materials, Fujian Normal University, Fuzhou 350007, PR China;1. Departamento de Física Aplicada, Facultad de Ciencias, Universidad de Vigo, 36200 Vigo, Spain;2. Centro de Química Estrutural, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal;1. University of Tyumen, 6 Volodarskogo St, Tyumen 625003, Russia;2. Joint Institute for High Temperatures, 17A Krasnokazarmennaya St, Moscow 111116, Russia |
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| Abstract: | Molecular interactions between the polar systems N-methyl aniline and alcohols (propan-1-ol/propan-2-ol) 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. The dipole moment, excess dipole moment, excess Helmholtz energy, excess permittivity, excess inverse relaxation time and excess thermodynamic values are calculated using experimental results. The optimized geometry, harmonic vibrational wave numbers and dipole moments of pure and equimolar binary mixtures have been calculated theoretically from the ab initio Hartree–Fock (HF) and Density Functional Theory (DFT – B3LYP) methods with 6-31+G1 and 6-311+G7 basis sets using Spartan 08 modelling software. Conformational analysis of the formation of hydrogen bond in the equimolar binary mixture systems of N-methyl aniline and alcohols (propan-1-ol/propan-2-ol) is supported by experimental FT-IR spectra. The calculated wave numbers and dipole moments agree well with the experimental values. Further, the correlations among the parameters are discussed in detail. |
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