Can I read Valeramide and Halo-phenol in a Non-polar Liquid: DFT Based Characterization and Reactivity, Non-covalent Interaction, and Dielectric Relaxation Studies on EtoBox?

Valeramide and Halo-phenol in a Non-polar Liquid: DFT Based Characterization and Reactivity, Non-covalent Interaction, and Dielectric Relaxation Studies by A. Aathif Basha; F. Liakath Ali Khan; Predhanekar Mohamed Imran; Attar Kubaib is a Chemistry article available to read on EtoBox.

What is Valeramide and Halo-phenol in a Non-polar Liquid: DFT Based Characterization and Reactivity, Non-covalent Interaction, and Dielectric Relaxation Studies about?

Abstract Valeramide and halogenated phenol in solvent benzene have been studied using DFT. Dielectric relaxation studies have also been undertaken. The wave functional characteristics like reduced density gradient (RDG), electron localization function (ELF), localized orbital locator (LOL) are also evaluated. It has been found that the computed FMO energies accurately depict the characteristics of electron excitation which provide an explanation for the charge transfer. MEP analysis is done to identify electrophilic and nucleophilic sites. The theoretical analysis of the UV-Visible spectrum using the TD-DFT method in solution and the computational investigation of spectroscopic wavenumbers was also carried out (IR, Raman). Thermodynamic properties of title compound at different temperatures was carried out. Various dielectric parameters, like the dielectric constant ε ′ , the dielectric loss ε ′′ at microwave frequency, the static dielectric constant ε 0 and the dielectric constant ε ∞ at optical frequency, were measured across five distinct molar ratios (i.e. 1:3, 1:2, 1:1, 2:1 and 3:1). While the relaxation time τ 2 for group rotation is utilized to identify the steric interactio

Who reads Valeramide and Halo-phenol in a Non-polar Liquid: DFT Based Characterization and Reactivity, Non-covalent Interaction, and Dielectric Relaxation Studies?

Author

A. Aathif Basha; F. Liakath Ali Khan; Predhanekar Mohamed Imran; Attar Kubaib

Publisher

Informa UK Limited

Published

2023

Language

EN

Field

Chemistry (Physical Sciences)