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Polyborates in aqueous borate solution: A Raman and DFT theory investigation
Zhou, Yongquan1,2; Fang, Chunhui1; Fang, Yan1; Zhu, Fayan1,2
2011-12-01
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume83Issue:1Pages:82-87
SubtypeArticle
AbstractThe 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 521.04 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)(-), 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. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.
KeywordPolyborate Raman Spectrum Aqueous Solution Density Functional Theory Characteristic Frequency Ab Initio
WOS HeadingsScience & Technology ; Technology
WOS KeywordBORIC-ACID ; FT-IR ; SPECTROSCOPIC ANALYSIS ; SODIUM PENTABORATE ; IONS ; EQUILIBRIA ; SHIFTS
Indexed BySCI
Language英语
WOS Research AreaSpectroscopy
WOS SubjectSpectroscopy
WOS IDWOS:000296827600013
Citation statistics
Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/1853
Collection青海盐湖研究所知识仓储
盐湖资源与化学实验室
Affiliation1.Chinese Acad Sci, CAS Key Lab Salt Lake Resources & Chem, Qinghai Inst Salt Lakes, Xining 810008, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Zhou, Yongquan,Fang, Chunhui,Fang, Yan,et al. Polyborates in aqueous borate solution: A Raman and DFT theory investigation[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2011,83(1):82-87.
APA Zhou, Yongquan,Fang, Chunhui,Fang, Yan,&Zhu, Fayan.(2011).Polyborates in aqueous borate solution: A Raman and DFT theory investigation.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,83(1),82-87.
MLA Zhou, Yongquan,et al."Polyborates in aqueous borate solution: A Raman and DFT theory investigation".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 83.1(2011):82-87.
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