Experimental and theoretical studies of calcium fructoborate.
作者： C. C. Wagner , V. Ferraresi Curotto , R. Pis Diez , E. J. Baran
DOI: 10.1007/S12011-007-8060-0
关键词:
摘要: Calcium fructoborate samples of composition Ca(C6H10O6BO)2·3.5H2O were characterized by chemical analysis, infrared and Raman spectroscopy, thermoanalytical (thermogravimetric differential thermal analysis) data. Theoretical studies, using density functional theory, made for seven different structural models the moiety, most stable structure could be derived from these calculations. The results theoretical study also allow improving assignment vibrational spectra compound.
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