INIQUI   05448
INSTITUTO DE INVESTIGACIONES PARA LA INDUSTRIA QUIMICA
Unidad Ejecutora - UE
artículos
Título:
Spectroscopic and structural studies on lactose species in aqueous solution combining the HATR and Raman spectra with SCRF calculations
Autor/es:
MARÍA JIMENA MÁRQUEZ; ALICIA BEATRIZ BRIZUELA; LILIAN DAVIES; SILVIA ANTONIA BRANDÁN
Revista:
CARBOHYDRATE RESEARCH
Editorial:
ELSEVIER SCI LTD
Referencias:
Lugar: Amsterdam; Año: 2015 vol. 407 p. 34 - 41
ISSN:
0008-6215
Resumen:
In this work, the aandbisomers, the a-lactose monohydrate and dihydrate and the dimeric species of lactose were studied from the spectroscopic point of view in gas and aqueous solution phases combining the infrared, Horizontal Attenuated Total Reflectance (HATR) and Raman spectra with the density functional theory (DFT) calculations. Aqueous saturated solutions of a-lactose monohydrate and solutions at different molar concentrations ofa-lactose monohydrate in water were completely characterized by infrared, HATR and Raman spectroscopies. For all the species in solution, the solvent effects were studied using the solvation polarizable continuum (PCM) and solvation (SM) models and, then, their corresponding solvation energies were predicted. The vibrational spectra of those species in aqueous solution were completely assigned by employing the Scaled Quantum Mechanics Force Field (SQMFF)methodology and the self-consistent reactionfield (SCRF) calculations. The stabilities of all those species were studied by using the natural bond orbital (NBO), and atoms in molecules (AIM) calculations.