title: Polyborates in aqueous borate solution: a Raman and DFT theory investigation.
abstract: 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)(-), B(2)O(OH)(4), B(2)O(OH)(5)(-), B(2)O(OH)(6)(2-), B(3)O(3)(OH)(3), B(3)O(3)(OH)(4)(-), B(3)O(3)(OH)(5)(2-), B(3)O(3)(OH)(6)(3-), B(4)O(5)(OH)(4)(2-) and B(5)O(6)(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 521.04cm(-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)(-), B(3)O(3)(OH)(4)(-), B(3)O(3)(OH)(5)(2-), B(4)O(5)(OH)(4)(2-) and B(5)O(6)(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.
authors.affiliation: CAS Key Laboratory of Salt Lake Resources and Chemistry, Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining, PR China. yongqzhou@163.com
authors.forename: Yongquan
authors.initials: Y
authors.lastname: Zhou
authors.forename: Chunhui
authors.initials: C
authors.lastname: Fang
authors.forename: Yan
authors.initials: Y
authors.lastname: Fang
authors.forename: Fayan
authors.initials: F
authors.lastname: Zhu
mesh_terms: D001881:Borates / Q000737:chemistry*; D008958:Models, Molecular; D011108:Polymers / Q000737:chemistry; D011789:Quantum Theory; D012996:Solutions; D013059:Spectrum Analysis, Raman; D014867:Water / Q000737:chemistry
chemical_list: D001881:Borates; D011108:Polymers; D012996:Solutions; D014867:Water