Relaxation dynamics of l-alanine in water medium investigated by dielectric relaxation spectroscopy.
DFT calculations
Dielectric constant
Dielectric relaxation
Dipole moment
Polarizability
Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
ISSN: 1873-3557
Titre abrégé: Spectrochim Acta A Mol Biomol Spectrosc
Pays: England
ID NLM: 9602533
Informations de publication
Date de publication:
05 Nov 2019
05 Nov 2019
Historique:
received:
06
05
2019
revised:
09
06
2019
accepted:
13
06
2019
pubmed:
24
6
2019
medline:
31
12
2019
entrez:
24
6
2019
Statut:
ppublish
Résumé
The complex dielectric permittivity of L-alanine in aqueous medium at different concentrations and different temperatures were measured in the microwave (0.02 < ν/GHz < 20) frequency region by using open-ended coaxial probe technique. From the reflection coefficient and impedance data, the real and imaginary part of the dielectric permittivity values is determined. It is observed that there is a decrease in the real part of the dielectric permittivity up to certain frequency and an increase in the imaginary part of the dielectric permittivity with increase in the molar concentration of L-alanine in water medium. Based on the experimental data the average relaxation time values are calculated and its behavior is analyzed in terms of bound water and free water molecules. The theoretical dipole moment of L-alanine is calculated at gaseous state as well as in aqueous medium by using PCM and IEFPCM model at HF, DFT/B3LYP and MP2 calculations using 6-311G* basis set. Analysis between experimentally determined parameters and computed dipole moments were discussed. The mean molecular polarizability is calculated from the Lippincott δ function potential model and compared with the Le Fèvre method of polarizability values.
Identifiants
pubmed: 31229918
pii: S1386-1425(19)30664-X
doi: 10.1016/j.saa.2019.117274
pii:
doi:
Substances chimiques
Water
059QF0KO0R
Alanine
OF5P57N2ZX
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
117274Informations de copyright
Copyright © 2019 Elsevier B.V. All rights reserved.