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• W4312052213 endingPage "121027" @default.
• W4312052213 startingPage "121027" @default.
• W4312052213 abstract "In the present work, DFT has been used to explore the structural, electronic, charge transfer and molecular interactions between valeramide and halogenated phenol in solvent benzene and Dielectric relaxation studies have also been used. The optimized geometrical parameters, wavefunctional characteristics like a reduced density gradient, chemical bonds and the electron localization function are reported. It has been discovered that the HOMO and LUMO computed energies accurately depict the characteristics of electron excitation. MEP analysis is used to identify electrophilic and nucleophilic sites. The analysis of the UV–visible spectrum using the TD-DFT method with solutions and the computational investigation of spectroscopic wavenumbers (IR, Raman). The study of natural bond orbitals is carried out to provide an explanation for the charge transfer and stabilization energy resulting from current intra- or intermolecular interactions. Dipole moments of the pure liquids are calculated from the dielectric data using Higasi’s method and compared with the literature results. Various dielectric parameters are given, including the dielectric constant ε′, the dielectric loss ε′′ at microwave frequency, the static dielectric constant ε0 and the dielectric constant ε∞ at optical frequency. The different parameters of dielectric, relaxation time (τ0) and the dipole moment (μ) has been evaluated using the single-frequency concentration Higasi’s method. The fact that the relaxation time of the 1:1 M ratio are greater than those of other higher molar ratios (i.e. 3:1, 2:1, 1:2, 1:3) confirms the presence of a 1:1 complex structure between the studied systems, as well as a complex formation between the free hydroxyl group of phenols and the carbonyl group of amide." @default.
• W4312052213 created "2023-01-04" @default.
• W4312052213 creator A5006077924 @default.
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• W4312052213 date "2023-01-01" @default.
• W4312052213 modified "2023-10-16" @default.
• W4312052213 title "Dielectric relaxation, dipole moment, electronic characterization and non-covalent interaction behavior of valeramide and halo-phenol in non-polar liquid: A density functional theory-based approach" @default.
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• W4312052213 doi "https://doi.org/10.1016/j.molliq.2022.121027" @default.
• W4312052213 hasPublicationYear "2023" @default.
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