| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1235151 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2011 | 6 Pages |
The geometries, energies and vibrational frequencies of various polyborates in both gaseous and aqueous phase were calculated at the B3LYP/aug-cc-pVDZ level. The calculated total symmetrical stretching Raman shifts of B(OH)3, B(OH)4−, B2O(OH)4, B2O(OH)5−, B2O(OH)62−, B3O3(OH)3, B3O3(OH)4−, B3O3(OH)52−, B3O3(OH)63−, B4O5(OH)42− and B5O6(OH)4− were assigned to 877.40, 735.33, 785.22, 792.90, 696.79, 587.72, 599.06, 740.16, 705.01, 551.67 and 521.04 cm−1, respectively. The results can be used as the characteristic frequency for polyborates in aqueous phase at room temperature. At least six types of polyborates B(OH)3, B(OH)4−, B3O3(OH)4−, B3O3(OH)52−, B4O5(OH)42− and B5O6(OH)4−, occur in aqueous solutions at ambient temperature. The chemical species distribution and the relevant interaction mechanisms among polyborates in the solutions were also suggested.
Graphical abstract. The calculated symmetrical stretching vibration (νs) Raman shifts of polyborates can be used as the characteristic frequencies of polyborates in aqueous phase. At least six polyborates B(OH)3, B(OH)4−, B3O3(OH)4−, B3O3(OH)52−, B4O5(OH)42− and B5O6(OH)4− exist in aqueous borate solutions.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Raman shifts of 11 aqueous polyborates were calculated by DFT. ► The results coincide with Raman spectrum of aqueous H3BO3, NaBO2, K2B4O7 and NaB5O8. ► Characteristic frequencies of polyborates in aqueous phase were summed. ► Chemical species distribution and interaction mechanism of polyborates were inferred.
