Related Experiment Video
Updated: May 19, 2026

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics
Published on: July 31, 2021
A complete characterization of the vibrational spectra of sucrose
Alicia Beatriz Brizuela1, Laura Cecilia Bichara, Elida Romano
1Cátedra 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.
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.
More Related Videos
Related Concept Videos
UV–Vis Spectroscopy: Molecular Electronic Transitions
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent of conjugation in the...
Molecular Spectroscopy: Absorption and Emission
UV–Vis Spectroscopy: Woodward–Fieser Rules

