Abstract
Investigation of aqueous solutions of polyborates LiB(OH)4, Li2B4O5(OH)4, and LiB5O6(OH)4 at different acidity has been performed by Raman spectroscopy at 25°C. The geometries and Raman vibrational frequencies of H3BO3 in aqueous phase were calculated at different basis sets, and verified the veracity. The calculated characteristic Raman shifts of B(OH)3, B(OH)4 −, B3O3(OH)4 −, B3O3(OH)5 2−, B4O5(OH)4 2−, and B5O6(OH)4 − were assigned to 880.0, 735.33, 599.06, 740.16, 551.67, and 521.04 cm−1, respectively. Assignments of the bands were tentatively ascribed by comparing the calculated Raman spectrum. The chemical species distribution and the relevant molecular interaction mechanisms in the polyborates solutions were suggested.
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