CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
Experimental and Theoretical Studies of Calcium Fructoborate
C.C. WAGNER; V. FERRARESI CUROTTO; R. PIS DIEZ; E.J. BARAN
Biological Trace Element Research
Año: 2008 vol. 122 p. 64 - 64
Calcium fructoborate samples of composition Ca(C6H10O6BO)2.3.5H2O were characterized by chemical analysis, IR and Raman spectroscopy, and thermoanalytical (TG and DTA) 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.