Insights into molecular interactions: Dielectric relaxation and DFT based studies on n-hexanol/N, N-dimethylformamide binary mixtures

[Display omitted] •Kirkwood parameters (gF, geff) and Bruggeman parameter (fB) “were evaluated” for the n-Hexanol-DMF mixture.•Microwave heating parameters were evaluated at 2.45 GHz.•HOMO-LUMO structures and analysis of electrochemical properties “were evaluated” using DFT method with B3LYP functio...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of molecular liquids 2025-01, Vol.418, p.126675, Article 126675
Hauptverfasser: Chaudhary, N.A., Vaja, C.R., Agheda, K.J., Shah, K.N., Rana, V.A., Prajapati, A.N.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:[Display omitted] •Kirkwood parameters (gF, geff) and Bruggeman parameter (fB) “were evaluated” for the n-Hexanol-DMF mixture.•Microwave heating parameters were evaluated at 2.45 GHz.•HOMO-LUMO structures and analysis of electrochemical properties “were evaluated” using DFT method with B3LYP functional. The complex permittivity spectra of n-Hexanol, N, N-Dimethylformamide (DMF), and their binary mixtures over the entire range (0.0 → 1.0) obtained using Vector Network Analyzer (VNA) in the frequency span 200 MHz to 20 GHz at different temperatures. The obtained spectra were analyzed using the Havriliak-Negami model to determine the static dielectric constant (ε0) and relaxation time (τ0). Additionally, the optical dielectric constant (ε∞ = n2) and viscosity (η) of the binary mixtures were determined. The excess static dielectric constant (ε0)E, excess high frequency limiting dielectric constant (ε∞)E, excess inverse relaxation time (1/τ0)E and excess viscosity (η)E were calculated and fitted using the Redlich-Kister polynomial. Various dielectric parameters were determined to analyze interactions and structural information within the binary mixtures, including the Kirkwood factors (geff, gF), Bruggeman parameter (fB), thermodynamic parameters (ΔFe, ΔHe and ΔSe) and microwave heating parameters (Pr, Pt, and dp). Density functional theory (DFT) calculations employing the B3LYP approach with a 6-311G (d, p) basis set were conducted to explore the quantum chemical characteristics of pristine and (DMF + n-Hexanol) mixtures. These calculations aimed to elucidate chemical stability, reactivity, and electrochemical parameters, including the HOMO-LUMO energy gap. Overall, the study provides comprehensive insights into the dielectric properties, microwave heating behavior, and quantum chemical characteristics of these binary mixtures, offering valuable understanding of their interaction mechanisms.
ISSN:0167-7322
DOI:10.1016/j.molliq.2024.126675