DFT Calculations of Hydrogen Bonds in Sucrose Molecules for XANES Analysis of Sugars

Abstract

Theoretical O K-edge X-ray absorption near-edge structure (XANES) spectra of sucrose molecules forming intermolecular H-bonds were obtained by molecular dynamics (MD) and density functional theory (DFT) calculations. The calculated O K-XANES spectra of sucrose molecules forming intermolecular H-bonds suggested that the peaks of O atoms shift toward higher energies in the O K-XANES spectra. The results confirmed that O K-XANES can provide useful information about H-bonds in sugars and that XANES is a powerful tool for investigating the relationship between the melting-point fluctuation of sugars and H-bonds between sucrose molecules.