title: A complete characterization of the vibrational spectra of sucrose.
abstract: We combined experimental vibrational spectroscopy (FTIR-Raman) and ab-initio calculations based on density functional theory (DFT) to predict the structural and vibrational properties of sucrose in solid phase. The structural properties of sucrose, such as the bond order, possible charge-transfer, and the topological properties of the glucopyran and glucofuran rings were studied by means of the Natural Bond Orbital (NBO) and Atoms in Molecules theory (AIM) investigation. For a complete assignment of the infrared and Raman spectra, the density functional theory (DFT) calculations were combined with Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. An agreement between theoretical and available experimental results was found. A complete assignment of the 129 normal vibration modes for sucrose was performed. Five very intense characteristic bands in the infrared spectrum of sucrose at 3391, 3339, 1069, 1053, and 991 cm(-1) were assigned, the first two to the OH stretching modes while the other ones to C-O stretching modes.
authors.affiliation: Cátedra de Bromatología, Instituto de Bioquímica Aplicada, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000, San Miguel de Tucumán, Tucumán, R, Argentina.
authors.forename: Alicia Beatriz
authors.initials: AB
authors.lastname: Brizuela
authors.forename: Laura Cecilia
authors.initials: LC
authors.lastname: Bichara
authors.forename: Elida
authors.initials: E
authors.lastname: Romano
authors.forename: Alisia
authors.initials: A
authors.lastname: Yurquina
authors.forename: Silvano
authors.initials: S
authors.lastname: Locatelli
authors.forename: Silvia Antonia
authors.initials: SA
authors.lastname: Brandán
mesh_terms: D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013395:Sucrose / Q000737:chemistry*; D014732:Vibration
chemical_list: D013395:Sucrose