Experimental and theoretical studies of calcium fructoborate

Calcium fructoborate samples of composition Ca(C₆H₁₀O₆BO)₂·3.5H₂O 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.
Facultad de Ciencias Exactas
Centro de Química Inorgánica