Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations.

Autor: Brasca R; Laboratorio de Desarrollo Analítico y Quimiometría (LADAQ), Cátedra de Química Analítica I, Facultad de Bioquímica y Ciencias Biológicas, Universidad Nacional del Litoral-CONICET, Ciudad Universitaria, S3000ZAA Santa Fe, Argentina. rbrasca@fiq.unl.edu.ar, Romero MA, Goicoechea HC, Kelterer AM, Fabian WM
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2013 Nov; Vol. 115, pp. 250-8. Date of Electronic Publication: 2013 Jun 19.
DOI: 10.1016/j.saa.2013.06.037
Abstrakt: In this study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a polarizable continuum model, to produce good performance for the calculated spectra. The lowest energy transitions and the molecular orbital plots were analyzed in detail. The calculated UV spectra are proposed as potential alternatives to initialize the well-known MCR-ALS algorithm, especially when the spectra of the pure analytes are not available. Moreover, it can be a useful strategy for planning an experimental methodology oriented to multiway analysis when the drug species exhibit acid-base properties.
(Copyright © 2013 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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