title: FTIR, HATR and FT-Raman studies on the anhydrous and monohydrate species of maltose in aqueous solution.
abstract: The structures of α- and β-maltose anhydrous and their corresponding monohydrated species were studied combining the FT-IR, FT-Raman and HATR spectra with DFT calculations. The four structures were optimized in gas and aqueous solution by using the hybrid B3LYP/6-31G* method. The self-consistent force field (SCRF) calculations together with the polarized continuum (PCM) model were used to study the systems in solution while the solvation energies were computed using the solvation model (SM). The calculated structural and vibrational properties could explain the anomerization of maltose in solution, as was reported in the literature while the natural bond orbital (NBO) analyses for those species support clearly the mutarotation equilibria between both forms in solution, evidencing the anhydrous forms the equilibrium: α (45%) ⇔ β (55%), similar to that experimentally reported at 20 °C. Bands of all the species observed in the vibrational spectra support the presence of the anomeric species of maltose in solution while the presence of dimeric species justify the intense IR bands observed in the higher wavenumbers region. The similar gap values for maltose and lactose probably justify that these sugars are reducing sugars while the high values in sucrose could explain that it is a non-reducing sugar. On the other hand, the sweeteners cyclamate and saccharine are most reactive in solution than the sugars maltose, lactose and sucrose, as expected due to their ionic characteristics. The predicted vibrational spectra for the four species of maltose show reasonable concordances with the corresponding experimental ones. The f(δC-O-C) force constants of the glycosidic bonds follow the tendency: maltose > lactose > sucrose.
authors.affiliation: Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000, San Miguel de Tucumán, Tucumán, Argentina.
authors.forename: Maximiliano Alberto
authors.initials: MA
authors.lastname: Iramain
authors.affiliation: Instituto de Investigaciones para la Industria Química (INIQUI, CONICET), Universidad Nacional de Salta, Av. Bolivia 5150, 4400 Salta, Argentina.
authors.forename: Lilian
authors.initials: L
authors.lastname: Davies
authors.affiliation: Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000, San Miguel de Tucumán, Tucumán, Argentina. Electronic address: sbrandan@fbqf.unt.edu.ar.
authors.forename: Silvia Antonia
authors.initials: SA
authors.lastname: Brandán
mesh_terms: D006860:Hydrogen Bonding; D008320:Maltose / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D008320:Maltose
keywords: DFT calculations; Force field; Maltose; Molecular structure; Vibrational spectra