INVESTIGADORES
GOICOECHEA Hector Casimiro
artículos
Título:
Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
Autor/es:
BRASCA R; GOICOECHEA HC; ROMERO; KELTERER; FABIAN
Revista:
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Lugar: Amsterdam; Año: 2013 vol. 115 p. 250 - 258
ISSN:
1386-1425
Resumen:
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 UVspectra
are proposed as potential alternatives to initialize the well-knownMCRALS 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 acidbase properties.