Experimental charge density of sucrose at 20K: bond topological, atomic, and intermolecular quantitative properties

The charge density of sucrose was determined from a high-resolution X-ray data set measured at 20K. The density distribution so obtained was analyzed quantitatively by application of Bader's atoms in molecules (AIM) formalism, and a comparison was made with corresponding results from a B3LYP (6-311++G(3df,3pd)) calculation at the experimental geometry. Bond topological and atomic properties (volumes and charges) were derived and compared. The influence of hydrogen bonding on the experimental charge density was also studied qualitatively and quantitatively by means of topological properties. In terms of the hydrogen-bond energies, a grouping into strong, medium and very weak hydrogen bonds was made, the latter of which were involved in a bifurcated bond.