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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 by A. Aathif Basha; F. Liakath Ali Khan; S. Muthu; Predhanekar Mohamed Imran; Attar Kubaib is a Chemical Engineering article available to read on EtoBox.
What is 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 about?
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 microwa
Who reads 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?
It is typically read by researchers, students, and practitioners in Chemical Engineering.
- Author
- A. Aathif Basha; F. Liakath Ali Khan; S. Muthu; Predhanekar Mohamed Imran; Attar Kubaib
- Publisher
- Elsevier BV
- Published
- 2023
- Language
- EN
- Field
- Chemical Engineering (Physical Sciences)