Experimental and theoretical studies of calcium fructoborate.

Calcium fructoborate samples of composition Ca(C6H10O6BO)2 x 3 x 5H2O were characterized by chemical analysis, infrared and Raman spectroscopy, and thermoanalytical (thermogravimetric and differential thermal analysis) data. Theoretical studies, using density functional theory, were made for seven different structural models of the fructoborate moiety, and the most stable structure could be derived from these calculations. The results of the theoretical study also allow improving the assignment of the vibrational spectra of the compound.